Articles

Computational study of SENP1 in cancer by novel natural compounds and ZINC database screening

in Pharmacology of Anti-Cancer Drugs

• Somayye Taghvaei
• Alireza Taghvaei
• Mohammad Saberi Anvar
• Chun Guo
• Farzaneh Sabouni
• Zarrin Minuchehr

Identification of Potential Inhibitors of 3CL Protease of SARS-CoV-2 From ZINC Database by Molecular Docking-Based Virtual Screening

in Molecular Diagnostics and Therapeutics

• Ashraf Ahmed Ali Abdusalam
• Vikneswaran Murugaiyah

Identification of potential extracellular signal-regulated protein kinase 2 inhibitors based on multiple virtual screening strategies

in Experimental Pharmacology and Drug Discovery

• Ruoqi Yang
• Guiping Zhao
• Lili Zhang
• Yu Xia
• Huijuan Yu
• Bin Yan
• Bin Cheng

Virtual screening and drug repositioning of FDA-approved drugs from the ZINC database to identify the potential hTERT inhibitors

in Experimental Pharmacology and Drug Discovery

• Hasan Afzaal
• Reem Altaf
• Umair Ilyas
• Shaiq Uz Zaman
• Syed Damin Abbas Hamdani
• Saifullah Khan
• Hajra Zafar
• Mustafeez Mujtaba Babar
• Yongtao Duan

Essential Dynamics Ensemble Docking for Structure-Based GPCR Drug Discovery

in Molecular Recognition

• Kyle McKay
• Nicholas B. Hamilton
• Jacob M. Remington
• Severin T. Schneebeli
• Jianing Li

Identification of Novel Inhibitors of a Plant Group A Protein Phosphatase Type 2C Using a Combined In Silico and Biochemical Approach

in Plant Biotechnology

• Maciej Janicki
• Małgorzata Marczak
• Agata Cieśla
• Agnieszka Ludwików

NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules

in Molecular Diagnostics and Therapeutics

• Congzhou M. Sha
• Jian Wang
• Nikolay V. Dokholyan

Discovery of novel inhibitors targeting nematode chitinase CeCht1: Virtual screening, biological evaluation, and molecular dynamics simulation

in Theoretical and Computational Chemistry

• Shengqiang Shen
• Baokang Ding
• Xi Jiang
• Meiling Yang
• Qing Yang
• Lili Dong

Ligand-based pharmacophore modeling and QSAR approach to identify potential dengue protease inhibitors

in Biological Modeling and Simulation

• Anushka A. Poola
• Prithvi S. Prabhu
• T. P. Krishna Murthy
• Manikanta Murahari
• Swati Krishna
• Mahesh Samantaray
• Amutha Ramaswamy

Target-Based Virtual Screening of Natural Compounds Identifies a Potent Antimalarial With Selective Falcipain-2 Inhibitory Activity

in Experimental Pharmacology and Drug Discovery

• Amad Uddin
• Sonal Gupta
• Taj Mohammad
• Diksha Shahi
• Afzal Hussain
• Mohamed F. Alajmi
• Hesham R. El-Seedi
• Imtaiyaz Hassan
• Shailja Singh
• Mohammad Abid

The Discovery of Novel BCR-ABL Tyrosine Kinase Inhibitors Using a Pharmacophore Modeling and Virtual Screening Approach

in Molecular and Cellular Oncology

• Ting-Ting Huang
• Xin Wang
• Shao-Jia Qiang
• Zhen-Nan Zhao
• Zhuo-Xun Wu
• Charles R. Ashby
• Jia-Zhong Li
• Zhe-Sheng Chen

A potential allosteric inhibitor of SARS-CoV-2 main protease (Mpro) identified through metastable state analysis

in Biological Modeling and Simulation

• Asma Fatima
• Anupriya M. Geethakumari
• Wesam S. Ahmed
• Kabir H. Biswas

In Silico Identification of Mimicking Molecules as Defense Inducers Triggering Jasmonic Acid Mediated Immunity against Alternaria Blight Disease in Brassica Species

in Computational Genomics

• Rajesh K. Pathak
• Mamta Baunthiyal
• Rohit Shukla
• Dinesh Pandey
• Gohar Taj
• Anil Kumar

Artificial Intelligence-Based Application to Explore Inhibitors of Neurodegenerative Diseases

• Leping Deng
• Weihe Zhong
• Lu Zhao
• Xuedong He
• Zongkai Lian
• Shancheng Jiang
• Calvin Yu-Chian Chen

dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors

in Theoretical and Computational Chemistry

• Yasser Hayek-Orduz
• Dorian Armando Acevedo-Castro
• Juan Sebastián Saldarriaga Escobar
• Brandon Eli Ortiz-Domínguez
• María Francisca Villegas-Torres
• Paola A. Caicedo
• Álvaro Barrera-Ocampo
• Natalie Cortes
• Edison H. Osorio
• Andrés Fernando González Barrios

Cheminformatics-based identification of phosphorylated RET tyrosine kinase inhibitors for human cancer

in Medicinal and Pharmaceutical Chemistry

• Md. Enamul Kabir Talukder
• Md. Aktaruzzaman
• Noimul Hasan Siddiquee
• Sabrina Islam
• Tanveer A. Wani
• Hamad M. Alkahtani
• Seema Zargar
• Md. Obayed Raihan
• Md. Mashiar Rahman
• Sushil Pokhrel