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Computational chemistry

Structure based screening and molecular docking with dynamic simulation of natural secondary metabolites to target RNA-dependent RNA polymerase of five different retroviruses

Muhammad Azeem, Ghulam Mustafa, [ ... ], Muhammad Farooq

In silico approaches to study the human asparagine synthetase: An insight of the interaction between the enzyme active sites and its substrates

Anam Riaz, Afshan Kaleem, [ ... ], Mahwish Aftab

In silico exploration of deep-sea fungal metabolites as inhibitor of Ebola and Marburg VP35 and VP40

Abdullah R. Alanzi, Mohammed F. Alajmi, [ ... ], Moneerah J. Alqahtani

An in silico investigation on the binding site preference of PD-1 and PD-L1 for designing antibodies for targeted cancer therapy

Sarah Abdolmaleki, Mazdak Ganjalikhani hakemi, Mohamad Reza Ganjalikhany

Exploring the most promising anti ‐ Depressant drug targeting Microtubule Affinity Receptor Kinase 4 involved in Alzheimer’s Disease through molecular docking and molecular dynamics simulation

S. Rehan Ahmad, Md. Zeyaullah, [ ... ], Abdelrhman A. G. Altijani

Quadruplex-duplex junction in LTR-III: A molecular insight into the complexes with BMH-21, namitecan and doxorubicin

Stefania Mazzini, Gigliola Borgonovo, [ ... ], Sabrina Dallavalle

Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

Madan Khanal, Arjun Acharya, [ ... ], Hari Prasad Lamichhane

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

Descriptive molecular pharmacology of the δ opioid receptor (DOR): A computational study with structural approach

Guillermo Goode-Romero, Laura Dominguez

Network pharmacology and molecular-docking-based strategy to explore the potential mechanism of salidroside-inhibited oxidative stress in retinal ganglion cell

Peng Zhang, Hongxin Zhao, [ ... ], Fang Cao

Analysis of AlphaFold and molecular dynamics structure predictions of mutations in serpins

Pedro Garrido-Rodríguez, Miguel Carmena-Bargueño, [ ... ], Javier Corral

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

Computational evaluation of efflux pump homologues and lignans as potent inhibitors against multidrug-resistant Salmonella typhi

Iqra Shafique, Mehak Rafiq, [ ... ], Tahreem Tanweer

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