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Molecular docking

Modification, Biological Evaluation and 3D QSAR Studies of Novel 2-(1,3-Diaryl- 4,5-Dihydro-1H-Pyrazol-5-yl)Phenol Derivatives as Inhibitors of B-Raf Kinase

Yu-Shun Yang, Fei Zhang, [ ... ], Hai-Liang Zhu

Positively-Charged Semi-Tunnel Is a Structural and Surface Characteristic of Polyphosphate-Binding Proteins: An In-Silico Study

Zheng Zachory Wei, Greg Vatcher, [ ... ], Albert Cheung Hoi Yu

Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies

Humaira Zafar, Muhammad Atif, Atia-tul-Wahab, M. Iqbal Choudhary

Aldose reductase inhibitor form Cassia glauca: A comparative study of cytotoxic activity with Ag nanoparticles (NPs) and molecular docking evaluation

Samir M. Osman, Nahla A. Ayoub, [ ... ], Amr M. Saadeldeen

Network pharmacology study of Yishen capsules in the treatment of diabetic nephropathy

Jingai Fang, Chendan Wang, Jie Zheng, Yuxiang Liu

The molecular interaction of six single-stranded DNA aptamers to cardiac troponin I revealed by docking and molecular dynamics simulation

Bejo Ropii, Maulidwina Bethasari, [ ... ], Muhammad Aziz

In-silico discovery of common molecular signatures for which SARS-CoV-2 infections and lung diseases stimulate each other, and drug repurposing

Muhammad Habibulla Alamin, Md. Matiur Rahaman, [ ... ], Md. Nurul Haque Mollah

Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions

Saudatu Chinade Ja’afaru, Adamu Uzairu, [ ... ], Nurul Absar

A predicted structure of NADPH Oxidase 1 identifies key components of ROS generation and strategies for inhibition

Yezhou Liu, Shiyu Liang, [ ... ], Richard D. Ye

Discovery of novel benzophenone integrated derivatives as anti-Alzheimer’s agents targeting presenilin-1 and presenilin-2 inhibition: A computational approach

Reshma Mary Martiz, Shashank M. Patil, [ ... ], Raghu Ram Achar

Identification of natural antiviral drug candidates against Tilapia Lake Virus: Computational drug design approaches

Md Afsar Ahmed Sumon, Amer H. Asseri, [ ... ], Christopher L. Brown

Voltage-Dependent Anion Channel-1, a Possible Ligand of Plasminogen Kringle 5

Yin-ku Liang, Liu-jiao Bian

Novel coumarin-6-sulfonamide-chalcone hybrids as glutathione transferase P1-1 inhibitors

Ahmed Sabt, Stefanos Kitsos, [ ... ], Nikolaos E. Labrou

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