Ecosyste.ms: Papers

10.1371/journal.pone.0198632

Allosteric binding sites in Rab11 for potential drug candidates
Cited by: 9
Author(s): Ammu Prasanna Kumar, Suryani Lukman
Software Mentions: 5
Published: over 6 years ago

10.3389/fphys.2021.652799

Proteomics and Machine Learning Approaches Reveal a Set of Prognostic Markers for COVID-19 Severity With Drug Repurposing Potential
Cited by: 45
Author(s): Kruthi Suvarna, Deeptarup Biswas, Medha Gayathri J Pai, Arup Acharjee, Renuka Bankar, Viswanthram Palanivel, Akanksha Salkar, Ayushi Verma, Amrita Mukherjee, Manisha Choudhury, Saicharan Ghantasala, Susmita Ghosh, Avinash Singh, Arghya Banerjee, Apoorva Badaya, Surbhi Bihani, Gaurish Loya, Krishi Mantri, Ananya Burli, Jyotirmoy Roy, Alisha Srivastava, Sachee Agrawal, Om Shrivastav, Jayanthi Shastri, Sanjeeva Srivastava
Software Mentions: 5
Published: over 3 years ago

10.1371/journal.pone.0252759

Antimicrobial activity of methanolic extracts of Vernonia cinerea against Xanthomonas oryzae and identification of their compounds using in silico techniques
Cited by: 6
Author(s): Tushar Joshi, Satish Chandra Pandey, Priyanka Maiti, Manish Kumar Tripathi, Ashutosh Paliwal, Mahesha Nand, Priyanka Sharma, Mukesh Samant, Veena Pande, Subhash Chandra
Software Mentions: 5
Published: over 3 years ago

10.3389/fphar.2021.634047

Discovering Potential RNA Dependent RNA Polymerase Inhibitors as Prospective Drugs Against COVID-19: An in silico Approach
Cited by: 16
Author(s): Satabdi Saha, Rajat Nandi, Poonam Vishwakarma, Amresh Prakash, Diwakar Kumar
Software Mentions: 4
Published: almost 4 years ago

10.1186/s13062-020-00267-2

AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4
Cited by: 87
Author(s): Mario S. Valdés-Tresanco, Mario E. Valdés‐Tresanco, Pedro A. Valiente, Ernesto Moreno
Software Mentions: 4
Published: over 4 years ago

10.1155/2021/6668985

Deep Learning Approach for Discovery of In Silico Drugs for Combating COVID-19
Cited by: 20
Author(s): Nishant Jha, Deepak Prashar, Mamoon Rashid, Mohammad Shafiq, Razaullah Khan, Catalin I. Pruncu, Shams Tabrez Siddiqui, Manindra Kumar
Software Mentions: 4
Published: over 3 years ago

10.1186/s43141-021-00120-7

Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus
Cited by: 26
Author(s): Haruna Isiyaku Umar, Bushra Siraj, Adeola Ajayi, Tajudeen O. Jimoh, Prosper Obed Chukwuemeka
Software Mentions: 4
Published: almost 4 years ago

10.3390/molecules26071996

Deciphering the Interactions of Bioactive Compounds in Selected Traditional Medicinal Plants against Alzheimer’s Diseases via Pharmacophore Modeling, Auto-QSAR, and Molecular Docking Approaches
Cited by: 25
Author(s): Oluwafemi Adeleke Ojo, Adebola Busola Ojo, Charles E. Okolie, Mary-Ann Chinyere Nwakama, Matthew Iyobhebhe, Ikponmwosa Owen Evbuomwan, Charles Obiora Nwonuma, Rotdelmwa Filibus Maimako, Abayomi Emmanuel Adegboyega, Odunayo Anthonia Taiwo, Khalaf F. Alsharif, Gaber El‐Saber Batiha
Software Mentions: 4
Published: over 3 years ago

10.3389/fphar.2020.00753

Leishmanicidal Potential of Hardwickiic Acid Isolated From Croton sylvaticus
Cited by: 16
Author(s): Justice Afrifa Crentsil, Lauve Rachel Tchokouaha Yamthé, Barbara Anibea, Emmanuel Broni, Samuel K. Kwofie, John Tetteh, Dorcas Osei‐Safo
Software Mentions: 4
Published: over 4 years ago

10.3389/fphar.2020.00777

Antinociceptive Activity of Chemical Components of Essential Oils That Involves Docking Studies: A Review
Cited by: 17
Author(s): Davidson Barbosa Assis, Humberto de Carvalho Aragão Neto, Diogo Vilar da Fonsêca, Humberto Hugo Nunes de Andrade, Renan Marinho Braga, Nader Badr, Mayara dos Santos Maia, Ricardo Dias de Castro, Luciana Scotti, Reinaldo Nóbrega de Almeida
Software Mentions: 3
Published: over 4 years ago

10.1371/journal.pone.0257206

Dabrafenib, idelalisib and nintedanib act as significant allosteric modulator for dengue NS3 protease
Cited by: 4
Author(s): R. V. Sriram Uday, Rajdip Misra, Annaram Harika, Sandip Dolui, Achintya Saha, Samir Kumar Pal, V. Ravichandiran, Nakul C. Maiti
Software Mentions: 3
Published: over 3 years ago

10.1007/s10822-016-9900-9

1001 Ways to run AutoDock Vina for virtual screening
Cited by: 122
Author(s): Mohammad Mahdi Jaghoori, Boris Bleijlevens, Sílvia D. Olabarriaga
Software Mentions: 3
Published: almost 9 years ago

10.3390/biom11030458

A Molecular Modeling Approach to Identify Potential Antileishmanial Compounds Against the Cell Division Cycle (cdc)-2-Related Kinase 12 (CRK12) Receptor of Leishmania donovani
Cited by: 18
Author(s): Emmanuel Broni, Samuel K. Kwofie, Seth O. Asiedu, Whelton A. Miller, Michael D. Wilson
Software Mentions: 3
Published: almost 4 years ago

10.3390/molecules25174016

Targeting the Initiator Protease of the Classical Pathway of Complement Using Fragment-Based Drug Discovery
Cited by: 8
Author(s): Blake R. Rushing, Denise L Rohlik, Sourav Roy, D. Andrew Skaff, Brandon L. Garcia
Software Mentions: 3
Published: over 4 years ago

10.3390/ijms20040884

Identification and Evaluation of Inhibitors of Lipase from Malassezia restricta using Virtual High-Throughput Screening and Molecular Dynamics Studies
Cited by: 67
Author(s): Shahid Ali, Faez Iqbal Khan, Taj Mohammad, Dongming Lan, Md. Imtaiyaz Hassan, Yonghua Wang
Software Mentions: 3
Published: almost 6 years ago

10.1016/j.heliyon.2021.e06396

Implementation of in silico methods to predict common epitopes for vaccine development against Chikungunya and Mayaro viruses
Cited by: 12
Author(s): Hammadul Hoque, Rahatul Islam, Srijon Ghosh, Md. Mashiur Rahaman, Nurnabi Azad Jewel, M. A. A. Miah
Software Mentions: 3
Published: almost 4 years ago

10.3390/biom10050744

Structure–Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by the Campylobacter jejuni Chemoreceptor Tlp3
Cited by: 13
Author(s): Mohammad Firoz Khan, Mayra A. Machuca, Mohammad Mizanur Rahman, Cengiz Koç, Raymond S. Norton, Brian J. Smith, Anna Roujeinikova
Software Mentions: 3
Published: over 4 years ago

10.1155/2021/6696012

Active Learning and the Potential of Neural Networks Accelerate Molecular Screening for the Design of a New Molecule Effective against SARS-CoV-2
Cited by: 3
Author(s): Yassine Rabhi, Makrem Mrabet, Farhat Fnaiech
Software Mentions: 3
Published: over 3 years ago

10.3389/fgene.2020.581668

Identification of Potential Key Agents for Targeting RNA-Dependent RNA Polymerase of SARS-CoV-2 by Integrated Analysis and Virtual Drug Screening
Cited by: 5
Author(s): Shuang Ao, Dan Han, Lei Sun, Yanhong Wu, Shuang Liu, Yaojiang Huang
Software Mentions: 3
Published: about 4 years ago

10.1371/journal.pone.0221331

Identification of lead molecules against potential drug target protein MAPK4 from L. donovani: An in-silico approach using docking, molecular dynamics and binding free energy calculation
Cited by: 35
Author(s): Shweta Raj, Santanu Sasidharan, Vikash Kumar Dubey, Prakash Saudagar
Software Mentions: 3
Published: over 5 years ago

10.3390/ijms22137071

Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19
Cited by: 18
Author(s): Satyavani Kaliamurthi, Gurudeeban Selvaraj, Chandrabose Selvaraj, Sanjeev Kumar Singh, Dong Wei, Gilles H. Peslherbe
Software Mentions: 3
Published: over 3 years ago

10.1155/2014/697532

In SilicoAntitubercular Activity Analysis of Benzofuran and Naphthofuran Derivatives
Cited by: 5
Author(s): Prashantha Karunakar, C. R. Girija, Venkatappa Krishnamurthy, V. Krishna, K. V. Shivakumar
Software Mentions: 3
Published: almost 11 years ago

10.12688/f1000research.24218.1

Coronavirus disease 2019 drug discovery through molecular docking
Cited by: 31
Author(s): Sweta Singh, Héctor Flórez
Software Mentions: 3
Published: over 4 years ago

10.1016/j.jhep.2018.03.016

Pyruvate dehydrogenase complex and lactate dehydrogenase are targets for therapy of acute liver failure
Cited by: 61
Author(s): Rosa Ferriero, Edoardo Nusco, Rossella De Cegli, Annamaria Carissimo, Giuseppe Manco, Nicola Brunetti‐Pierri
Software Mentions: 3
Published: over 6 years ago

10.3390/ijms21124378

Discovery of Isoplumbagin as a Novel NQO1 Substrate and Anti-Cancer Quinone
Cited by: 19
Author(s): Yen-Chi Tsao, Yu‐Jung Chang, Chun-Hsien Wang, Linyi Chen
Software Mentions: 3
Published: over 4 years ago

10.3390/genes6041315

Molecular Modeling of Myrosinase from Brassica oleracea: A Structural Investigation of Sinigrin Interaction
Cited by: 8
Author(s): Sathishkumar Natarajan, Senthil Kumar Thamilarasan, Jong-In Park, Mi-Young Chung, Ill–Sup Nou
Software Mentions: 3
Published: about 9 years ago

10.1038/s42003-021-02442-1

A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity
Cited by: 2
Author(s): Atilio Reyes Romero, S. Lunev, Grzegorz M. Popowicz, V. Calderone, Matteo Gentili, Michael Sattler, Jacek Plewka, Michał Taube, Maciej Kozak, Tad A. Holak, Alexander Dömling, Matthew R. Groves
Software Mentions: 3
Published: over 3 years ago

10.6026/97320630015784

Molecular docking based virtual screening of the breast cancer target NUDT5
Cited by: 6
Author(s): Razia Sultana, Monjia Islam, Md Azizul Haque, Fatematuz Zuhura Evamoni, Zahid Mohammad Imran, Jabunnesa Khanom, Adnan Munim
Software Mentions: 3
Published: about 5 years ago

10.1371/journal.pone.0156344

A Novel Phenanthridionone Based Scaffold As a Potential Inhibitor of the BRD2 Bromodomain: Crystal Structure of the Complex
Cited by: 11
Author(s): Shailesh Tripathi, Shruti Mathur, Prashant Deshmukh, R Manjula, Balasundaram Padmanabhan
Software Mentions: 3
Published: over 8 years ago

10.1371/journal.pone.0201509

Hydroxycholesterol binds and enhances the anti-viral activities of zebrafish monomeric c-reactive protein isoforms
Cited by: 11
Author(s): Melissa Belló-Pérez, Alberto Falcó, Beatriz Novoa, Luis Pérez, Julio Coll
Software Mentions: 3
Published: almost 6 years ago

10.3390/molecules26041134

Establishing an Analogue Based In Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like Protease
Cited by: 9
Author(s): Roxanna Hajbabaie, Matthew T. Harper, Taufiq Rahman
Software Mentions: 3
Published: almost 4 years ago

10.1515/jib-2018-0051

Predicting and Designing Epitope Ensemble Vaccines against HTLV-1
Cited by: 12
Author(s): Saruar Alam, Md. Kamrul Hasan, Omar Hamza Bin Manjur, Akib Mahmud Khan, Zinat Sharmin, Mahmud Arif Pavel, Md. Faruk Hossain
Software Mentions: 2
Published: about 5 years ago

10.6026/97320630015523

Design and evaluation of chalconeimine derivatives as α-amylase inhibitors
Cited by: 7
Author(s): Prithivirajan Balu, Jebastin Sonia Jas, M Govindaraj
Software Mentions: 2
Published: over 5 years ago

10.3390/ijms19113579

Novel Findings of Anti-Filarial Drug Target and Structure-Based Virtual Screening for Drug Discovery
Cited by: 7
Author(s): Tae Woo Choi, Jeong Hoon Cho, Joohong Ahnn, Hyun Ok Song
Software Mentions: 2
Published: about 6 years ago

10.1128/mSystems.00089-21

Quantitative Proteomics Reveals that Hsp90 Inhibition Dynamically Regulates Global Protein Synthesis in Leishmania mexicana
Cited by: 7
Author(s): Karunakaran A. Kalesh, Sandeep Sundriyal, Hirunika Perera, Steven L. Cobb, Paul W. Denny
Software Mentions: 2
Published: over 3 years ago

10.1155/2019/8605743

GC/MS Analysis of Fatty Acids on <i>Pliek U</i> Oil and Its Pharmacological Study by Molecular Docking to Filaggrin as a Drug Candidate in Atopic Dermatitis Treatment
Cited by: 33
Author(s): Nanda Earlia, Muslem, Rivansyah Suhendra, Mohamad Amin, Crs Prakoeswa, Khairan, Rinaldi Idroes
Software Mentions: 2
Published: about 5 years ago

10.1038/s41598-021-90287-3

Molecular insight into isoform specific inhibition of PI3K-α and PKC-η with dietary agents through an ensemble pharmacophore and docking studies
Cited by: 4
Author(s): Baki Vijaya Bhaskar, Aluru Rammohan, Tirumalasetty Munichandra Babu, Gui Yu Zheng, Weibin Chen, Wudayagiri Rajendra, Grigory V. Zyryanov, Wei Gu
Software Mentions: 2
Published: over 3 years ago

10.3390/toxins11030181

Molecular Docking and Dynamics Simulation Studies Predict Munc18b as a Target of Mycolactone: A Plausible Mechanism for Granule Exocytosis Impairment in Buruli Ulcer Pathogenesis
Cited by: 26
Author(s): Samuel K. Kwofie, Bismark Dankwa, Kweku S. Enninful, Courage Adobor, Emmanuel Broni, Alfred Ntiamoah, Michael D. Wilson
Software Mentions: 2
Published: over 5 years ago

10.1038/s41598-021-85792-4

Interaction of polyethylene glycol with cytochrome c investigated via in vitro and in silico approaches
Cited by: 24
Author(s): Zahoor Ahmad Parray, Faizan Ahmad, Mohamed F. Alajmi, Afzal Hussain, Md. Imtaiyaz Hassan, Asimul Islam
Software Mentions: 2
Published: almost 4 years ago

10.1038/s41598-020-70236-2

Effect of kaempferol on the transgenic Drosophila model of Parkinson’s disease
Cited by: 14
Author(s): . Rahul, Falaq Naz, Smita Jyoti, Yasir Hasan Siddique
Software Mentions: 2
Published: over 4 years ago

10.1038/s41598-021-87976-4

In silico drug repurposing for filarial infection predicts nilotinib and paritaprevir as potential inhibitors of the Wolbachia 5′-aminolevulinic acid synthase
Cited by: 3
Author(s): Alexander Kwarteng, Ebenezer Asiedu, Augustina Angelina Sylverken, Amma Larbi, Yusif Mubarik, Charles Apprey
Software Mentions: 2
Published: over 3 years ago

10.1038/s41598-019-39214-1

Deferiprone: Pan-selective Histone Lysine Demethylase Inhibition Activity and Structure Activity Relationship Study
Cited by: 20
Author(s): Verjine Khodaverdian, Subhasish Tapadar, Ian A. Macdonald, Yuan Xu, Po Y. Ho, Allison Bridges, Pragya Rajpurohit, Bhakti A. Sanghani, Yuhong Fan, Muthusamy Thangaraju, Nathaniel A. Hathaway, Adegboyega K. Oyelere
Software Mentions: 2
Published: almost 6 years ago

10.1038/s41598-017-14953-1

Fragment-based screening identifies novel targets for inhibitors of conjugative transfer of antimicrobial resistance by plasmid pKM101
Cited by: 19
Author(s): Bastien Casu, T. Arya, Benoit Bessette, Christian Baron
Software Mentions: 2
Published: about 7 years ago

10.1038/s41598-019-43232-4

Computational prediction and in vitro validation of VEGFR1 as a novel protein target for 2,3,7,8-tetrachlorodibenzo-p-dioxin
Cited by: 6
Author(s): Kumaraswamy Naidu Chitrala, Xiaoming Yang, Philip Brandon Busbee, Narendra P. Singh, Laura Bonati, Yongna Xing, Prakash Nagarkatti
Software Mentions: 2
Published: over 5 years ago

10.1038/s41598-021-88920-2

Structural and mechanistic insights into the bifunctional HISN2 enzyme catalyzing the second and third steps of histidine biosynthesis in plants
Cited by: 4
Author(s): Wojciech Witek, Joanna Śliwiak, M. Ruszkowski
Software Mentions: 2
Published: over 3 years ago

10.3390/ijms21041326

Mechanisms of Action of Cassiae Semen for Weight Management: A Computational Molecular Docking Study of Serotonin Receptor 5-HT2C
Cited by: 8
Author(s): Heidi Yuen, Andrew Hung, Angela Wei Hong Yang, George Binh Lenon
Software Mentions: 2
Published: almost 5 years ago

10.1098/rsos.200844

Targeting the glycan of receptor binding domain with jacalin as a novel approach to develop a treatment against COVID-19
Cited by: 3
Author(s): Senthilnathan Rajendaran, Arunchalam Jothi, Anbazhagan Veerappan
Software Mentions: 2
Published: over 4 years ago

10.1038/s41598-017-06612-2

Evaluation of Sofosbuvir (β-D-2′-deoxy-2′-α-fluoro-2′-β-C-methyluridine) as an inhibitor of Dengue virus replication #
Cited by: 51
Author(s): Hongtao Xu, Susan P. Colby-Germinario, Said Hassounah, Clare Fogarty, Nathan Osman, Navaneethan Palanisamy, Ying-Shan Han, Maureen Oliveira, Yudong Quan, Mark A. Wainberg
Software Mentions: 2
Published: over 7 years ago

10.1038/s41598-017-14754-6

Structural basis of small molecule ATPase inhibition of a human mitotic kinesin motor protein
Cited by: 24
Author(s): Hee Won Park, Zhongjun Ma, Haizhong Zhu, Shimin Jiang, Robert Robinson, Sharyn A. Endow
Software Mentions: 2
Published: about 7 years ago

10.1186/s43094-021-00275-7

Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2
Cited by: 4
Author(s): Nazim Uddin Emon, Md. Munsur Alam, Irin Akter, Saima Akhter, Anjuman Ara Sneha, Irtiza, Marufa Afroj, Arifa Munni, Masruba Hossen Chowdhury, Summiya Hossain
Software Mentions: 2
Published: over 3 years ago

10.1038/s41598-019-51482-5

Molecular Characterization of Auxin Efflux Carrier- ABCB1 in hexaploid wheat
Cited by: 3
Author(s): Amita Mohan, Amandeep Kaur Dhaliwal, R. Nagarajan, Kulvinder S. Gill
Software Mentions: 2
Published: about 5 years ago

10.1038/s41598-020-59948-7

An endocannabinoid catabolic enzyme FAAH and its paralogs in an early land plant reveal evolutionary and functional relationship with eukaryotic orthologs
Cited by: 6
Author(s): Imdadul Haq, Aruna Kilaru
Software Mentions: 2
Published: almost 5 years ago

10.1038/s41598-020-77524-x

Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysis
Cited by: 36
Author(s): Mahesha Nand, Priyanka Maiti, Tushar Joshi, Subhash Chandra, Veena Pande, Jagdish Chandra Kuniyal, Muthannan Andavar Ramakrishnan
Software Mentions: 2
Published: about 4 years ago

10.1038/s41598-020-77602-0

In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesis
Cited by: 50
Author(s): P. Hariprasad, Hittanahallikoppal Gajendramurthy Gowtham, Monu Dinesh Ojha, Ajay Yadav, Gourav Choudhir, Vasantharaja Raguraman, Bhani Kongkham, Koushalya Selvaraju, Shazia Shareef, Priyanka Gehlot, Faiz Ahamed, Leena Chauhan
Software Mentions: 2
Published: about 4 years ago

10.3390/molecules26133882

Antiviral Activity of Metabolites from Peruvian Plants against SARS-CoV-2: An In Silico Approach
Cited by: 21
Author(s): Luis Daniel Goyzueta-Mamani, Haruna Luz Barazorda-Ccahuana, Karel Mena-Ulecia, Miguel Á. Chávez-Fumagalli
Software Mentions: 2
Published: over 3 years ago

10.1186/s43094-021-00348-7

Computational guided identification of potential leads from Acacia pennata (L.) Willd. as inhibitors for cellular entry and viral replication of SARS-CoV-2
Cited by: 16
Author(s): James H. Zothantluanga, Neelutpal Gogoi, Anshul Shakya, Dipak Chetia, H. Lalthanzara
Software Mentions: 2
Published: about 3 years ago

10.3389/fphar.2021.617555

Uncovering the Pharmacological Mechanism of 2-Dodecyl-6-Methoxycyclohexa-2,5 -Diene-1,4-Dione Against Lung Cancer Based on Network Pharmacology and Experimental Evaluation
Cited by: 5
Author(s): Lihui Wang, Xin Yang, Qiong Song, Jiejun Fu, Wenchu Wang, Kechen Du, Shuai Chen, Jinjin Cao, Renbin Huang, Chunlin Zou
Software Mentions: 2
Published: almost 4 years ago

10.3389/fmicb.2018.00649

Mechanistic and Structural Insights Into the Unique TetR-Dependent Regulation of a Drug Efflux Pump in Mycobacterium abscessus
Cited by: 24
Author(s): Matthias Richard, Ana Victoria Gutiérrez, Albertus Viljoen, Éric Ghigo, Mickaël Blaise, Laurent Kremer
Software Mentions: 2
Published: over 6 years ago

10.3390/molecules25173830

Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method
Cited by: 45
Author(s): Milan Senćanski, Vladimir Perovic, Snežana B. Pajović, Miroslav Adžić, Slobodan Paessler, Sanja Glišić
Software Mentions: 2
Published: over 4 years ago

10.1590/0074-02760200179

Coagulation modifiers targeting SARS-CoV-2 main protease Mpro for COVID-19 treatment: an in silico approach
Cited by: 18
Author(s): Ísis Venturi Biembengut, Tatiana de Arruda Campos Brasil de Souza
Software Mentions: 2
Published: almost 5 years ago

10.3390/metabo6040031

Metabolomics and Cheminformatics Analysis of Antifungal Function of Plant Metabolites
Cited by: 18
Author(s): Miroslava Čuperlović-Culf, Nandhakishore Rajagopalan, Dan Tulpan, Michèle C. Loewen
Software Mentions: 2
Published: about 8 years ago

10.1186/s12906-018-2116-x

Computational investigations of physicochemical, pharmacokinetic, toxicological properties and molecular docking of betulinic acid, a constituent of Corypha taliera (Roxb.) with Phospholipase A2 (PLA2)
Cited by: 37
Author(s): Mohammad Firoz Khan, Nusrat Nahar, Ridwan Bin Rashid, A. K. Chowdhury, Mohammad A. Rashid
Software Mentions: 2
Published: almost 7 years ago

10.3389/fphar.2021.700454

Evidence of Omics, Immune Infiltration, and Pharmacogenomic for SENP1 in the Pan-Cancer Cohort
Cited by: 12
Author(s): Somayye Taghvaei, Farzaneh Sabouni, Zarrin Minuchehr
Software Mentions: 2
Published: over 3 years ago

10.3389/fchem.2020.624716

Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational Approaches
Cited by: 21
Author(s): Shashanka K. Prasad, Sushma Pradeep, Chandan Shimavallu, Shiva Prasad Kollur, Asad Syed, Najat Marraiki, Chukwuebuka Egbuna, Mihnea‐Alexandru Găman, Olga Kosakowska, William C. Cho, Kingsley C. Patrick-Iwuanyanwu, Joaquín Ortega Castro, Juan Frau, Norma Flores-Holguı́n, Daniel Glossman‐Mitnik
Software Mentions: 2
Published: almost 4 years ago

10.1038/s41419-020-02902-2

Homoharringtonine suppresses tumor proliferation and migration by regulating EphB4-mediated β-catenin loss in hepatocellular carcinoma
Cited by: 21
Author(s): Man Zhu, Zhengyan Gong, Qing Wu, Qi Su, Tianfeng Yang, Runze Yu, Rui Xu, Yanmin Zhang
Software Mentions: 2
Published: over 4 years ago

10.3389/fchem.2021.735768

Characterization of Phytochemicals in Ulva intestinalis L. and Their Action Against SARS-CoV-2 Spike Glycoprotein Receptor-Binding Domain
Cited by: 3
Author(s): Seema A. Kulkarni, Sabari B.B. Krishnan, Bavya Chandrasekhar, Kaushani Banerjee, Honglae Sohn, Thirumurthy Madhavan
Software Mentions: 2
Published: about 3 years ago

10.1371/journal.pone.0248479

Ayurveda botanicals in COVID-19 management: An in silico multi-target approach
Cited by: 48
Author(s): Swapnil Borse, M. P. Joshi, Akash Saggam, Vedika Bhat, Safal Walia, Aniket Marathe, Sneha R. Sagar, Preeti Chavan‐Gautam, Aboli Girme, Lal Hingorani, Girish Tillu
Software Mentions: 2
Published: over 3 years ago

10.3390/molecules26051446

Structure-Based Virtual Screening Identifies Multiple Stable Binding Sites at the RecA Domains of SARS-CoV-2 Helicase Enzyme
Cited by: 17
Author(s): Sajjad Ahmad, Yasir Waheed, Saba Ismail, S. H. Bhatti, Sumra Wajid Abbasi, Khalid Muhammad
Software Mentions: 2
Published: almost 4 years ago

10.1016/j.bbrep.2021.100982

Repurposing of approved drugs with potential to interact with SARS-CoV-2 receptor
Cited by: 5
Author(s): Tamim Ahsan, Abu Ashfaqur Sajib
Software Mentions: 2
Published: over 3 years ago

10.1111/tpj.14409

Functional specialization of <scp>UDP</scp>‐glycosyltransferase 73P12 in licorice to produce a sweet triterpenoid saponin, glycyrrhizin
Cited by: 55
Author(s): Yuhta Nomura, Hikaru Seki, Tomonori Suzuki, Kiyoshi Ohyama, Masaharu Mizutani, Takashi Kaku, K Tamura, Eiichiro Ono, Manabu Horikawa, Hiroshi Sudo, Hiroaki Hayashi, Kazuki Saito, Toshiya Muranaka
Software Mentions: 2
Published: over 5 years ago

10.3390/molecules24173125

Tracing Potential Covalent Inhibitors of an E3 Ubiquitin Ligase through Target-Focused Modelling
Cited by: 4
Author(s): Imane Bjij, Pritika Ramharack, Shama Khan, Driss Cherqaoui, Mahmoud E. S. Soliman
Software Mentions: 2
Published: over 5 years ago

10.1080/13880209.2016.1241809

Inhibition of IKKβ by celastrol and its analogues – an <i>in silico</i> and <i>in vitro</i> approach
Cited by: 27
Author(s): Karpagam Veerappan, Sathishkumar Natarajan, Purushoth Ethiraj, Umashankar Vetrivel, Shila Samuel
Software Mentions: 2
Published: about 8 years ago

10.1371/journal.pone.0128310

Structural Studies of the HIV-1 Integrase Protein: Compound Screening and Characterization of a DNA-Binding Inhibitor
Cited by: 15
Author(s): Peter K. Quashie, Ying-Shan Han, Said Hassounah, Thibault Mésplède, Mark A. Wainberg
Software Mentions: 2
Published: over 9 years ago

10.3390/molecules25214997

Synthesis, Molecular Docking Screening and Anti-Proliferative Potency Evaluation of Some New Imidazo[2,1-b]Thiazole Linked Thiadiazole Conjugates
Cited by: 29
Author(s): Huda R. M. Rashdan, Aboubakr H. Abdelmonsef, Ihsan A. Shehadi, Sobhi M. Gomha, A. M. Soliman, Huda K. Mahmoud
Software Mentions: 2
Published: about 4 years ago

10.3390/ph12010020

Identification of Potential Inhibitors from Pyriproxyfen with Insecticidal Activity by Virtual Screening
Cited by: 37
Author(s): Ryan da Silva Ramos, Josivan da Silva Costa, Rai Campos Silva, Glauber Vilhena da Costa, Alex Bruno Lobato Rodrigues, Érica de Menezes Rabelo, Raimundo Nonato Picanço Souto, Carlton A. Taft, Carlos Henrique Tomich de Paula da Silva, Joaquín M. Campos Rosa, Cleydson Breno Rodrigues dos Santos, Williams Jorge da Cruz Macêdo
Software Mentions: 2
Published: almost 6 years ago

10.3390/molecules24122299

Molecular Informatics Studies of the Iron-Dependent Regulator (ideR) Reveal Potential Novel Anti-Mycobacterium ulcerans Natural Product-Derived Compounds
Cited by: 8
Author(s): Samuel K. Kwofie, Kweku S. Enninful, Jaleel A. Yussif, Lina A. Asante, Mavis Adjei, Kwabena Kan-Dapaah, Elvis K. Tiburu, Wilhelmina A. Mensah, Whelton A. Miller, Lydia Mosi, Michael D. Wilson
Software Mentions: 2
Published: over 5 years ago

10.6026/97320630014241

Selection of Luteolin as a potential antagonist from molecular docking analysis of EGFR mutant
Cited by: 11
Author(s): George Oche Ambrose, Olanrewaju John Afees, Nwufoh Chika Nwamaka, Nzikahyel Simon, Adebo Adeola Oluwaseun, Tosin Soyinka, Alakanse Suleiman Oluwaseun, Seyi Bankole
Software Mentions: 2
Published: over 6 years ago

10.1371/journal.pcbi.1002499

Accessible High-Throughput Virtual Screening Molecular Docking Software for Students and Educators
Cited by: 76
Author(s): Reed B. Jacob, Tim Andersen, Owen M. McDougal
Software Mentions: 2
Published: over 12 years ago

10.3390/ph13090209

Identification of New Rofecoxib-Based Cyclooxygenase-2 Inhibitors: A Bioinformatics Approach
Cited by: 46
Author(s): Rozires P Leão, Jorddy Neves Cruz, Glauber Vilhena da Costa, Elenilze F B Ferreira, Raí C. Silva, Lúcio Rocha de Lima, Rosivaldo S. Borges, Gabriela Bianchi dos Santos, Cleydson Breno Rodrigues dos Santos
Software Mentions: 2
Published: over 4 years ago

10.1007/s43440-021-00282-8

The application of in silico experimental model in the assessment of ciprofloxacin and levofloxacin interaction with main SARS-CoV-2 targets: S-, E- and TMPRSS2 proteins, RNA-dependent RNA polymerase and papain-like protease (PLpro)—preliminary molecular docking analysis
Cited by: 4
Author(s): Krzysztof Marciniec, Artur Beberok, Stanisław Boryczka, Dorota Wrześniok
Software Mentions: 2
Published: over 3 years ago

10.1371/journal.pone.0156543

A Large and Phylogenetically Diverse Class of Type 1 Opsins Lacking a Canonical Retinal Binding Site
Cited by: 11
Author(s): Erin Becker, Andrew I. Yao, Phillip Seitzer, Tobias Kind, Ting Wang, Rich Eigenheer, Katie S. Y. Shao, Vladimir Yarov‐Yarovoy, Marc T. Facciotti
Software Mentions: 2
Published: over 8 years ago

10.6026/97320630017212

Molecular docking of potential inhibitors with the mTOR protein
Cited by: 3
Author(s): Jh Shazia Fathima, Selvaraj Jayaraman, Venkatacalam Sivabalan, Umapathy Vidhya Rekha, Ponnulakshmi Rajagopal, V. Vishnupriya, Malathi Kullappan, Radhika Nalinakumari Sreekandan, Surapaneni Krishna Mohan, Periyasamy Vijayalakshmi
Software Mentions: 2
Published: almost 4 years ago

10.3390/vaccines9091012

New 1,2,3-Triazole Scaffold Schiff Bases as Potential Anti-COVID-19: Design, Synthesis, DFT-Molecular Docking, and Cytotoxicity Aspects
Cited by: 21
Author(s): Musa A. Said, Daoud J O Khan, Fawzia Faleh Al-blewi, Nadia S. Al-Kaff, Adeeb Al-Sheikh Ali, Nadjet Rezki, Mohamed Reda Aouad, Mohamed Hagar
Software Mentions: 2
Published: over 3 years ago

10.1186/s40360-020-00402-9

Prospects of Indole derivatives as methyl transfer inhibitors: antimicrobial resistance managers
Cited by: 4
Author(s): Suprim Tha, Sapana Shakya, Rajani Malla, Pramod Aryal
Software Mentions: 2
Published: over 4 years ago

10.1155/2020/3219840

Screening for a Potential Therapeutic Agent from the Herbal Formula in the 4th Edition of the Chinese National Guidelines for the Initial-Stage Management of COVID-19 via Molecular Docking
Cited by: 13
Author(s): Yue Sun, Angela Wei Hong Yang, Andrew Hung, George Binh Lenon
Software Mentions: 2
Published: about 4 years ago

10.3390/molecules22101696

Biological Evaluation and Molecular Docking of Protocatechuic Acid from Hibiscus sabdariffa L. as a Potent Urease Inhibitor by an ESI-MS Based Method
Cited by: 25
Author(s): Sherif T. S. Hassan, Emil Švajdlenka
Software Mentions: 2
Published: about 7 years ago

10.3390/molecules26164961

Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD
Cited by: 32
Author(s): Thamer A. Bouback, Sushil Pokhrel, Abdulaziz Albeshri, Amal Mohammed Aljohani, Abdus Samad, Rahat Alam, Saddam Hossen, Khalid M. AlGhamdi, Enamul Kabir Talukder, Foysal Ahammad, Ishtiaq Qadri, Jesús Simal-Gándara
Software Mentions: 2
Published: over 3 years ago

10.1186/s13071-017-2523-8

Multidrug resistance-associated protein 4 is a bile transporter of Clonorchis sinensis simulated by in silico docking
Cited by: 7
Author(s): Fuhong Dai, Won Gi Yoo, Ji Yun Lee, Yao Lu, Jhang Ho Pak, Woon-Mok Sohn, Sung-Jong Hong
Software Mentions: 2
Published: about 7 years ago

10.3390/molecules26051257

Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins
Cited by: 6
Author(s): Fareena Shahid, Noreen, Roshan Ali, Syed Lal Badshah, Syed Babar Jamal, Riaz Ullah, Ahmed Bari, Hafiz Majid Mahmood, Muhammad Sohaib, Siddique Akber Ansari
Software Mentions: 2
Published: almost 4 years ago

10.6026/97320630017167

Molecular docking analysis of SARS-CoV-2 linked RNA dependent RNA polymerase (RdRp) with compounds from Plectranthus amboinicus
Cited by: 4
Author(s): Selvaraj Jayaraman, Umapathy Vidhya Rekha, Shazia Fathima Jh, Venkatacalam Sivabalan, Ponnulakshmi Rajagopal, V. Vishnupriya, Malathi Kullappan, Radhika Nalinakumari Sreekandan, Surapaneni Krishna Mohan
Software Mentions: 2
Published: almost 4 years ago

10.3390/molecules25215088

Epitope-Based Immunoinformatics Approach on Nucleocapsid Protein of Severe Acute Respiratory Syndrome-Coronavirus-2
Cited by: 32
Author(s): Ahmed Rakib, Saad Ahmed Sami, Islam Ma, Shahriar Ahmed, Farhana Binta Faiz, Bibi Humayra Khanam, Kay Kay Shain Marma, Maksuda Rahman, Mir Muhammad Nasir Uddin, Firzan Nainu, Talha Bin Emran, Jesús Simal-Gándara
Software Mentions: 2
Published: about 4 years ago

10.3390/molecules26092807

Structural Refolding and Thermal Stability of Myoglobin in the Presence of Mixture of Crowders: Importance of Various Interactions for Protein Stabilization in Crowded Conditions
Cited by: 11
Author(s): Zahoor Ahmad Parray, Faizan Ahmad, Md. Imtaiyaz Hassan, Anwar Ahmed, Fahad N. Almajhdi, Ajamaluddin Malik, Tajamul Hussain, Asimul Islam
Software Mentions: 2
Published: over 3 years ago

10.3390/molecules26092465

Effectiveness of Bioactive Compound as Antibacterial and Anti-Quorum Sensing Agent from Myrmecodia pendans: An In Silico Study
Cited by: 7
Author(s): Mieke Hemiawati Satari, Eti Apriyanti, Hendra Dian Adhita Dharsono, Denny Nurdin, Meirina Gartika, Dikdik Kurnia
Software Mentions: 2
Published: over 3 years ago

10.3390/biom11050671

Comparison of Anticancer Activity of Dorycnium pentaphyllum Extract on MCF-7 and MCF-12A Cell Line: Correlation with Invasion and Adhesion
Cited by: 4
Author(s): Gozde Kayadibi Koygun, Emine Arslan, Gökhan Zengin, Giustino Orlando, Claudio Ferrante
Software Mentions: 2
Published: over 3 years ago

10.3390/molecules16053597

Molecular Docking of Aromatase Inhibitors
Cited by: 79
Author(s): Naravut Suvannang, Chanin Nantasenamat, Chartchalerm Isarankura‐Na‐Ayudhya, Virapong Prachayasittikul
Software Mentions: 2
Published: over 13 years ago

10.6026/97320630015586

Pharmacophore and docking-based sequential virtual screening for the identification of novel Sigma 1 receptor ligands
Cited by: 16
Author(s): Mubarak A. Alamri, Mohammed A. Alamri
Software Mentions: 2
Published: over 5 years ago

10.1080/19768354.2020.1808529

The immunostimulatory effect of indole-6-carboxaldehyde isolated from <i>Sargassum thunbergii</i> <b>(Mertens) Kuntze</b> in RAW 264.7 macrophages
Cited by: 5
Author(s): Cheol Park, Hyun Hwangbo, Hyesook Lee, Gi‐Young Kim, Hee‐Jae Cha, Sung Hyun Choi, Suhkmann Kim, Heui‐Soo Kim, Seok Joong Yun, Wun-Jae Kim, You‐Jin Jeon, Yung Hyun Choi
Software Mentions: 2
Published: over 4 years ago

10.3390/molecules24081511

Novel C-2 Symmetric Molecules as α-Glucosidase and α-Amylase Inhibitors: Design, Synthesis, Kinetic Evaluation, Molecular Docking and Pharmacokinetics
Cited by: 36
Author(s): Danish Shahzad, Aamer Saeed, Fayaz Ali Larik, Pervaiz Ali Channar, Qamar Abbas, Mohamed F. Alajmi, Ifzan Arshad, Mauricio F. Erben, Mubashir Hassan, Hussain Raza, Hesham R. El‐Seedi
Software Mentions: 2
Published: over 5 years ago

10.3390/molecules23071550

In Silico Screening of Isocitrate Lyase for Novel Anti-Buruli Ulcer Natural Products Originating from Africa
Cited by: 23
Author(s): Samuel K. Kwofie, Bismark Dankwa, Emmanuel Odame, Francis E. Agamah, Lady P. A. Doe, Joshua Teye, Odame Agyapong, Whelton A. Miller, Lydia Mosi, Michael D. Wilson
Software Mentions: 2
Published: over 6 years ago

10.7717/peerj.4962

Synthesis, enzyme inhibitory kinetics mechanism and computational study of<i>N</i>-(4-methoxyphenethyl)-<i>N</i>-(substituted)-4-methylbenzenesulfonamides as novel therapeutic agents for Alzheimer’s disease
Cited by: 8
Author(s): Muhammad Athar Abbasi, Mubashir Hassan, - Aziz-Ur-Rehman, Sabahat Zahra Siddiqui, Syed Adnan Ali Shah, Hussain Raza
Software Mentions: 2
Published: over 6 years ago