cran: GLIDE | Projects | Ecosyste.ms: Papers

10.3390/molecules26082202

BF3-OEt2 Catalyzed C3-Alkylation of Indole: Synthesis of Indolylsuccinimidesand Their Cytotoxicity Studies
Cited by: 4
Author(s): Iqbal N. Shaikh, Abdul Rahman Abdul Rahim, Shaikh Faazil, Syed Farooq Adil, Mohamed E. Assal, Mohammad Rafe Hatshan
Software Mentions: 1
Published: over 3 years ago

10.3390/molecules26175372

A Structure Based Study of Selective Inhibition of Factor IXa over Factor Xa
Cited by: 3
Author(s): Subhas C. Kundu, Sangwook Wu
Software Mentions: 1
Published: about 3 years ago

10.3390/molecules25245962

How to Separate Kinase Inhibition from Undesired Monoamine Oxidase A Inhibition—The Development of the DYRK1A Inhibitor AnnH75 from the Alkaloid Harmine
Cited by: 9
Author(s): Anne Wurzlbauer, Katharina Rüben, Enise Ece Gürdal, A. Chaikuad, Stefan Knapp, Wolfgang Sippl, Walter Becker, Franz Bracher
Software Mentions: 1
Published: almost 4 years ago

10.3390/molecules22040649

Inhibitory Effect of Triterpenoids from Panax ginseng on Coagulation Factor X
Cited by: 19
Author(s): Lingxin Xiong, Qi Zeng, B. Z. Zheng, Zhuo Li, Fang Wang, Jinping Liu, Pingya Li
Software Mentions: 1
Published: over 7 years ago

10.3390/molecules24030599

The β-N-Acetylhexosaminidase in the Synthesis of Bioactive Glycans: Protein and Reaction Engineering
Cited by: 25
Author(s): Pavla Bojarová, Н. В. Кулик, Michaela Hovorková, Kristýna Slámová, Helena Pelantová, Vladimı́r Křen
Software Mentions: 1
Published: almost 6 years ago

10.3390/molecules23020257

In Silico and in Vitro-Guided Identification of Inhibitors of Alkylquinolone-Dependent Quorum Sensing in Pseudomonas aeruginosa
Cited by: 40
Author(s): Fadi Soukarieh, Eduard Vico Oton, Jean‐Frédéric Dubern, Janice Gomes, Nigel Halliday, Maria de Pilar Crespo, Jonathan Ramírez-Prada, Braulio Insuasty, Rodrigo Abonı́a, Jairo Quiroga, Stephan Heeb, Paul Williams, Michael J. Stocks, Miguel Cámara
Software Mentions: 1
Published: almost 7 years ago

10.3390/molecules200916290

Escherichia coli ASKA Clone Library Harboring tRNA-Specific Adenosine Deaminase (tadA) Reveals Resistance towards Xanthorrhizol
Cited by: 6
Author(s): Yogiara, Doo-Il Kim, Jae Kwan Hwang, Jae-Gu Pan
Software Mentions: 1
Published: about 9 years ago

10.3390/molecules25163723

Virtual Screening of FDA-Approved Drugs against LasR of Pseudomonas aeruginosa for Antibiofilm Potential
Cited by: 24
Author(s): Suhaib Sadiq, Nosheen Fatima Rana, Maryam Zahid, Muhammad Kazim Zargaham, Tahreem Tanweer, Amna Batool, Ayesha Naeem, Afrah Nawaz, Rizwan-Ur-Rehman, Zahid Muneer, Abdul Rauf Siddiqi
Software Mentions: 1
Published: over 4 years ago

10.3390/molecules26113129

β-Sitosterol-D-Glucopyranoside Mimics Estrogenic Properties and Stimulates Glucose Utilization in Skeletal Muscle Cells
Cited by: 5
Author(s): Jyotsana Pandey, Kapil Dev, Sourav Chattopadhyay, Sleman Kadan, Tanuj Sharma, Rakesh Maurya, Sabyasachi Sanyal, Mohammad Imran Siddiqi, Hilal Zaid, Akhilesh K. Tamrakar
Software Mentions: 1
Published: over 3 years ago

10.3390/molecules26175208

First-in-Class Isonipecotamide-Based Thrombin and Cholinesterase Dual Inhibitors with Potential for Alzheimer Disease
Cited by: 6
Author(s): Rosa Purgatorio, Nicola Gambacorta, Modesto de Candia, Marco Catto, Mariagrazia Rullo, Leonardo Pisani, Orazio Nicolotti, Cosimo Altomare
Software Mentions: 1
Published: about 3 years ago

10.3390/molecules23030566

A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing
Cited by: 33
Author(s): Conrad V. Simoben, Dina Robaa, Alokta Chakrabarti, Karin Schmidtkunz, Martin Marek, Julien Lancelot, Srinivasaraghavan Kannan, Jelena Melesina, T.B. Shaik, Raymond J. Pierce, Christophe Romier, Manfred Jung, Wolfgang Sippl
Software Mentions: 1
Published: over 6 years ago

10.3390/molecules24142568

Discovery of New Selective Butyrylcholinesterase (BChE) Inhibitors with Anti-Aβ Aggregation Activity: Structure-Based Virtual Screening, Hit Optimization and Biological Evaluation
Cited by: 11
Author(s): Cheng‐Shi Jiang, Yong-Xi Ge, Zhiqiang Cheng, Yinyin Wang, Hongrui Tao, Kongkai Zhu, Hua Zhang
Software Mentions: 1
Published: over 5 years ago

10.3390/molecules26195770

Design, Synthesis, Biological Evaluation and In Silico Study of Benzyloxybenzaldehyde Derivatives as Selective ALDH1A3 Inhibitors
Cited by: 6
Author(s): Ali Mohamed Ibrahim, Balqis Ikhmais, Elisabet Batlle, Waed K AbuHarb, Vibhu Jha, Khaled T. Jaradat, Rafael Jiménez, Raquel Pequerul, Xavier Parés, Jaume Farrés, Klaus Pors
Software Mentions: 1
Published: about 3 years ago

10.3390/molecules25081971

Application of MM-PBSA Methods in Virtual Screening
Cited by: 85
Author(s): Giulio Poli, Tiziano Tuccinardi, Flavio Rizzolio, Tiziano Tuccinardi
Software Mentions: 1
Published: over 4 years ago

10.1002/minf.201900103

ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance
Cited by: 6
Author(s): Ningning Fan, Christoph Bauer, Conrad Stork, Christina de Bruyn Kops, Johannes Kirchmair
Software Mentions: 1
Published: about 5 years ago

10.1186/s12985-015-0248-x

A small molecule inhibitor of dengue virus type 2 protease inhibits the replication of all four dengue virus serotypes in cell culture
Cited by: 39
Author(s): Rajendra Raut, Hemalatha Beesetti, Poornima Tyagi, Ira Khanna, Swatantra Kumar Jain, Variam Ullas Jeankumar, Perumal Yogeeswari, Dharmarajan Sriram, Sathyamangalam Swaminathan
Software Mentions: 1
Published: almost 10 years ago

10.3390/v5010127

Approaches for Identification of HIV-1 Entry Inhibitors Targeting gp41 Pocket
Cited by: 46
Author(s): Fei Yu, Lu Lu, Lanying Du, Xiaoyan Zhu, Asim K. Debnath, Shibo Jiang
Software Mentions: 1
Published: almost 12 years ago

10.3390/v13020305

Structure-Based Identification of Natural Products as SARS-CoV-2 Mpro Antagonist from Echinacea angustifolia Using Computational Approaches
Cited by: 21
Author(s): Shiv Bharadwaj, Sherif A. El‐Kafrawy, Thamir A. Alandijany, Leena Hussein Bajrai, Altaf Ahmad Shah, Amit Dubey, Amaresh Kumar Sahoo, Umesh Yadava, Mohammad Amjad Kamal, Esam I. Azhar, Sang Gu Kang, Vivek Dhar Dwivedi
Software Mentions: 1
Published: almost 4 years ago

10.7717/peerj.2468

Antimicrobial activity of Tachyplesin 1 againstBurkholderia pseudomallei: an in vitro and in silico approach
Cited by: 2
Author(s): Lyn-Fay Lee, Vanitha Mariappan, Kumutha Malar Vellasamy, Vannajan Sanghiran Lee, Jamuna Vadivelu
Software Mentions: 1
Published: about 8 years ago

10.7717/peerj.11466

Tropane alkaloids and terpenes synthase genes of <i>Datura stramonium</i> (Solanaceae)
Cited by: 2
Author(s): Sabina Velázquez-Márquez, Ivan M. De‐la‐Cruz, Rosalinda Tapia‐López, Juan Núñez‐Farfán
Software Mentions: 1
Published: over 3 years ago

10.7717/peerj.9119

VIRdb: a comprehensive database for interactive analysis of genes/proteins involved in the pathogenesis of vitiligo
Cited by: 3
Author(s): Priyansh Srivastava, Alakto Choudhury, Mehak Talwar, Sabyasachi Mohanty, Priyanka Narad, Abhishek Sengupta
Software Mentions: 1
Published: over 4 years ago

10.3390/ph13090259

Molecular Features of Non-Selective Small Molecule Antagonists of the Bradykinin Receptors
Cited by: 10
Author(s): Bahareh Rasaeifar, Patricia Gómez-Gutiérrez, Juan J. Pérez
Software Mentions: 1
Published: about 4 years ago

10.3390/ph13080197

New Insights into the Stereochemical Requirements of the Bombesin BB1 Receptor Antagonists Binding
Cited by: 4
Author(s): Bahareh Rasaeifar, Patricia Gómez-Gutiérrez, Juan J. Pérez
Software Mentions: 1
Published: over 4 years ago

10.3390/ph12030135

Predictive Power of In Silico Approach to Evaluate Chemicals against M. tuberculosis: A Systematic Review
Cited by: 10
Author(s): Giulia Oliveira Timo, Rodrigo Souza Silva Valle Dos Reis, Adriana Françozo de Melo, Thales Viana Labourdette Costa, Pérola Oliveira Magalhães, Maurício Homem-de-Mello
Software Mentions: 1
Published: about 5 years ago

10.3390/ph14070692

Thiophene-Based Compounds with Potential Anti-Inflammatory Activity
Cited by: 27
Author(s): Ryldene Marques Duarte da Cruz, Francisco Jaime Bezerra Mendonça-Júnior, Natália Barbosa de Mélo, Luciana Scotti, Rodrigo Santos Aquino de Araújo, Reinaldo Nóbrega de Almeida, Ricardo Olímpio de Moura
Software Mentions: 1
Published: over 3 years ago

10.3390/pharmaceutics13060850

Trimethoxylated Halogenated Chalcones as Dual Inhibitors of MAO-B and BACE-1 for the Treatment of Neurodegenerative Disorders
Cited by: 21
Author(s): Payyalot Koyiparambath Vishal, Jong Min Oh, Ahmed Khames, Mohamed A. Abdelgawad, Aathira Sujathan Nair, Lekshmi R Nath, Nicola Gambacorta, Fulvio Ciriaco, Orazio Nicolotti, Hoon Kim, Bijo Mathew
Software Mentions: 1
Published: over 3 years ago

10.1007/s43440-021-00252-0

Antidepressant-like effect of dehydrozingerone from Zingiber officinale by elevating monoamines in brain: in silico and in vivo studies
Cited by: 11
Author(s): Sudheer Moorkoth, N. Sai Prathyusha, Suman Manandhar, Yuanxin Xue, Runali Sankhe, K. S. R. Pai, Nitesh Kumar
Software Mentions: 1
Published: over 3 years ago

10.1371/journal.pbio.1002473

Dihydrostreptomycin Directly Binds to, Modulates, and Passes through the MscL Channel Pore
Cited by: 34
Author(s): Robin Wray, Irene Iscla, Ya Gao, Hua Li, Junmei Wang, Paul Blount
Software Mentions: 1
Published: over 8 years ago

10.1371/journal.pcbi.1003159

Organism-Adapted Specificity of the Allosteric Regulation of Pyruvate Kinase in Lactic Acid Bacteria
Cited by: 13
Author(s): Nadine Veith, Anna Feldman‐Salit, Vlad Cojocaru, Stefan Henrich, Ursula Kummer, Rebecca C. Wade
Software Mentions: 1
Published: over 11 years ago

10.1371/journal.pcbi.1009266

Model checking via testing for direct effects in Mendelian Randomization and transcriptome-wide association studies
Cited by: 4
Author(s): Yangqing Deng, Wei Pan
Software Mentions: 1
Published: over 3 years ago

10.1371/journal.pntd.0000651

Structural Characterization of CYP51 from Trypanosoma cruzi and Trypanosoma brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Cited by: 104
Author(s): Chiung-Kuang Chen, Siegfried S. F. Leung, Christophe Guilbert, Matthew P. Jacobson, James H. McKerrow, L.M. Podust
Software Mentions: 1
Published: over 14 years ago

10.1371/journal.pone.0109290

The Challenges of Genome-Wide Interaction Studies: Lessons to Learn from the Analysis of HDL Blood Levels
Cited by: 12
Author(s): Elisabeth M. van Leeuwen, Françoise A S Smouter, Tony Kam‐Thong, Nazanin Karbalai, Albert V. Smith, Tamara B. Harris, Lenore J. Launer, Colleen M. Sitlani, Li Guo, Jennifer A. Brody, Joshua C. Bis, Charles C. White, Alok Jaiswal, Ben A. Oostra, Albert Hofman, Fernando Rivadeneira, André G. Uitterlinden, Eric Boerwinkle, Christie M. Ballantyne, Vilmundur Gudnason, Bruce M. Psaty, L. Adrienne Cupples, Marjo Riitta Järvelin, Samuli Ripatti, Aaron Isaacs, Bertram Müller‐Myhsok, Lennart C. Karssen, Cornelia M. van Duijn
Software Mentions: 1
Published: about 10 years ago

10.1371/journal.pone.0025747

Elucidation of the Glucose Transport Pathway in Glucose Transporter 4 via Steered Molecular Dynamics Simulations
Cited by: 23
Author(s): Aswathy Sheena, Suma Mohan, Nidhina Pachakkil A. Haridas, Anilkumar Gopalakrishnapillai
Software Mentions: 1
Published: about 13 years ago

10.1371/journal.pone.0178844

Identification of novel small molecules that inhibit STAT3-dependent transcription and function
Cited by: 15
Author(s): Iryna Kolosenko, Yasmin Yu, Sander Busker, Matheus Dyczynski, Jianping Liu, Martin Haraldsson, Caroline Palm-Apergi, Thomas Helleday, Katja Pokrovskaja Tamm, Brent D. G. Page, Dan Grandér
Software Mentions: 1
Published: over 7 years ago

10.1371/journal.pone.0113705

Creating Novel Activated Factor XI Inhibitors through Fragment Based Lead Generation and Structure Aided Drug Design
Cited by: 31
Author(s): Ola Fjellström, Sibel Akkaya, Hans-Georg Beisel, Per Eriksson, Karl M. Erixon, David Gustafsson, Ulrik Jurva, Daiwu Kang, David Karis, Wolfgang Knecht, V. Nerme, Ingrid Nilsson, Thomas Olsson, Alma Redzic, Robert Roth, Jenny Sandmark, Anna Tigerström, Linda Öster
Software Mentions: 1
Published: almost 10 years ago

10.1371/journal.pone.0013719

High-Affinity Inhibitors of Human NAD+-Dependent 15-Hydroxyprostaglandin Dehydrogenase: Mechanisms of Inhibition and Structure-Activity Relationships
Cited by: 30
Author(s): F. Niesen, Lena Schultz, Ajit Jadhav, Chitra Bhatia, K. Guo, David J. Maloney, Ewa S. Pilka, Minghua Wang, U. Oppermann, Tom D. Heightman, Anton Simeonov
Software Mentions: 1
Published: about 14 years ago

10.1371/journal.pone.0048008

ReFlexIn: A Flexible Receptor Protein-Ligand Docking Scheme Evaluated on HIV-1 Protease
Cited by: 9
Author(s): Simon Leis, Martin Zacharias
Software Mentions: 1
Published: about 12 years ago

10.1371/journal.pone.0167078

The Open Form Inducer Approach for Structure-Based Drug Design
Cited by: 10
Author(s): Daniel Ken Inaoka, M. Iida, T. Tabuchi, Teruki Honma, Nayoung Lee, Satoshi Hashimoto, Shigeru Matsuoka, Takefumi Kuranaga, Kazuhito Sato, T. Shiba, Kimitoshi Sakamoto, E.O. Balogun, Shigeo Suzuki, Takeshi Nara, Jansle Vieira Rocha, Carlos Alberto Montanari, Akiko Tanaka, M. Inoue, Kiyoshi Kita, Shigeharu Harada
Software Mentions: 1
Published: almost 8 years ago

Projects: cran: GLIDE

Papers Mentioning GLIDE 239