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Hydrogen bonding

Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis

Santosh Basnet, Madhav Prasad Ghimire, [ ... ], Achyut Adhikari

Integrated network pharmacology and molecular modeling approach for the discovery of novel potential MAPK3 inhibitors from whole green jackfruit flour targeting obesity-linked diabetes mellitus

Tejaswini Maradesha, Reshma Mary Martiz, [ ... ], Ramith Ramu

New [1,2,4]triazolo[4,3-c]quinazolines as intercalative Topo II inhibitors: Design, synthesis, biological evaluation, and in silico studies

Ahmed A. Gaber, Mohamed Sobhy, [ ... ], Ibrahim H. Eissa

Wheat ergot fungus-derived and modified drug for inhibition of intracranial aneurysm rupture due to dysfunction of TLR-4 receptor in Alzheimer’s disease

Sandip Debnath, Devesh Sharma, [ ... ], Mohamed M. Abdel-Daim

Curcumin’s mechanism of action against ischemic stroke: A network pharmacology and molecular dynamics study

Yangyang Wang, Guoxiu Zu, [ ... ], Chengdong Zhang

GW-2974 and SCH-442416 modulators of tyrosine kinase and adenosine receptors can also stabilize human telomeric G-quadruplex DNA

Alaa A. Salem, Ismail A. El Haty, Mohammad A. Ghattas

Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites

Sarkar M. A. Kawsar, Mohammed A. Hosen, [ ... ], Souraya Goumri-Said

Molecular dynamics study on the strengthening behavior of Delta and Omicron SARS-CoV-2 spike RBD improved receptor-binding affinity

Kanchanok Kodchakorn, Prachya Kongtawelert

In-silico Investigations of quinine and quinidine as potential Inhibitors of AKR1B1 and AKR1B10: Functional and structural characterization

Syeda Abida Ejaz, Amna Saeed, [ ... ], Z. A. Alrowaili

RETRACTED: Abetting host immune response by inhibiting rhipicephalus sanguineus Evasin-1: An in silico approach

Melvin A. Castrosanto, Nobendu Mukerjee, [ ... ], Arabinda Ghosh

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

Jingai Fang, Chendan Wang, Jie Zheng, Yuxiang Liu

Combination of ligand and structure based virtual screening approaches for the discovery of potential PARP1 inhibitors

Mohammad M. Al-Sanea, Garri Chilingaryan, [ ... ], Ahmed A. B. Mohamed

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

Afolabi J. Owoloye, Funmilayo C. Ligali, [ ... ], Kolapo M. Oyebola

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