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Hydrogen bonding

Aotaphenazine, a rare hydrophenazine, targets topoisomerase II with anticancer efficacy: In silico to in vitro evidence

Ahmed M. Metwaly, Ibrahim H. Eissa, [ ... ], Mohamed S. Abdelfattah

Evaluation of dihydropyranocoumarins as potent inhibitors against triple-negative breast cancer: An integrated of in silico, quantum & molecular modeling approaches

Abu Yousuf Hossin, Md Naziur Rahman, [ ... ], Ajoy Kumer

Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations

Wenxiang He, Jianwu Chen

Taxonomic characterization and cytotoxic potential of Vietnamese Ganoderma ellipsoideum against human breast cancer MCF-7 cells

Trang Thi Thu Nguyen, Phu Tran Vinh Pham, [ ... ], Manh Hung Tran

Unveiling of phosphodiesterase-5 hot residues binding to xanthine derivatives for erectile dysfunction therapy: A computational drug repurposing approach

Amin O. Elzupir, Sondos A. J. Almahmoud

Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I₂: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors

Moeid Goudarzi Karim, Morteza Mehrdad, Davood Gheidari, Nazanin Zahra Gheidari

Targeting MERTK tyrosine kinase: Virtual screening and molecular dynamics insights for anti-cancer drug development

Kashif Kifayat, Kamaljot Singh, [ ... ], Liming Wang

Computational evaluation of AKT2 mutations reveals R274H and R467W as potential drivers of protein instability and inhibitor resistance in cancer therapy

Sadia Afrin Runa, Mahafujul Islam Quadery Tonmoy, Md. Ashiqul Islam, Md. Aminul Islam

Curcumin attenuates LPS-induced inflammation in RAW 264.7 cells: A multifaceted study integrating network pharmacology, molecular docking, molecular dynamics simulation, and experimental validation

Xiaojing Gong, Dingshan Xue, [ ... ], Jingjing Kong

Computational structural studies of SGLT2-related polypharmacy

Aled Lloyd, Karl Austin-Muttitt, Jonathan G.L. Mullins

Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations

Jordy Peeters, Pieter De Gauquier, [ ... ], Kenno Vanommeslaeghe

Structure-guided discovery and characterization of novel FLT3 inhibitors for acute myeloid leukemia treatment

Bishal Budha, Gourab Basu Choudhury, Md. Shohag Hossain, Arjun Acharya

Antimicrobial and quorum sensing interference of a cysteine- and arginine-deleted linear Tachyplesin analog (CRDT) against Staphylococcus aureus and Pseudomonas aeruginosa

Sirijan Santajit, Techit Thavorasak, [ ... ], Nitaya Indrawattana

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