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Free energy

Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis

Jing Wu, Haseeb Khaliq, [ ... ], Xue Yi

Inhibition of Chikungunya virus nsP2 protease in vitro by scorpion venom peptide pantinin-1

Mohammadamin Mastalipour, Mônika Aparecida Coronado, [ ... ], Raphael Josef Eberle

Antimicrobial and antibiofilm evaluation of thymol, sodium azide, and sodium lauryl sulfate against multidrug-resistant pathogens: An integrated experimental and computational study

Kamal A. Qureshi, Adil Parvez

Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations

Amir Ali, Zia-ur-Rehman Mashwani, [ ... ], Ajaz Ahmad

Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems

Shivani Gupta, Qinfang Sun, Ronald M. Levy

Predicted antiviral potential of phytochemicals prolific in Cleistanthus bracteosus Jabl. and essential oils of Artemisia scoparia and Thuja orientalis against Nipah virus and Human metapneumovirus: An AI-driven in-silico study

Mackingsley Kushan Dassanayake, Teng-Jin Khoo, [ ... ], Rachael Symonds

Multitarget docking and molecular enumeration reveal DdpMPyPEPhU as a potent modulator of cell cycle, glucocorticoid, and estrogen signalling in breast cancer

Shaban Ahmad, Sahar Qazi, [ ... ], Khalid Raza

A virtual screening and molecular dynamics approach in search of novel antibiotic chemotypes

Tahira Noor, Daniel C. Schultz, [ ... ], Abdul Rauf Siddiqi

Exploring potential phytocompounds from black cumin as drug molecules against SARS-CoV-2 infections through bioinformatics analysis

Md. Ahad Ali, Humaira Sheikh, [ ... ], Md. Nurul Haque Mollah

Development of DHODH inhibitors incorporating virtual screening, pharmacophore modeling, fragment-based optimization methods, ADMET, molecular docking, molecular dynamics, PCA analysis, and free energy landscape

Qu Wang, Yu Hao Xu, [ ... ], Zhu Liang

Unveiling the biochemical potential of Acacia jacquemontii as a therapeutic agent in parkinson’s disease: A multi-model in Vitro, In Vivo, and In Silico Study

Andleeb Asghar, Tahir Ali Chohan, [ ... ], Sirajudheen Anwar

Precision screening identifies mitoxantrone as a multitarget inhibitor in ageing-associated cancers with extensive computational validation and doxorubicin comparison

Mohammed H. Al-Qahtani, Mourad Assidi, [ ... ], Nofe Ateq Alganmi

Computational elucidation of stomidazolone mediated inhibition of stomatal differentiation and its implication in plant developmental regulation

Syeda Sumayya Tariq, Urooj Qureshi, [ ... ], Zaheer Ul-Haq

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