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Biochemical simulations

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

Integrative network pharmacology and machine learning identify potential targets of indole-3-lactic acid in colorectal cancer

Jie Li, Jian Zhang, [ ... ], Cuncheng Feng

Immunoinformatics approach to engineer a multi-epitope vaccine against SdrG in skin commensal Staphylococcus epidermidis

Shahina Akter, Gabriel Vinícius Rolim Silva, [ ... ], Yu Vincent Fu

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

Identification of two terpenoids from Withania coagulans with predicted multitarget binding affinity: An in vitro and in silico study

Hansa Gul, Nasir Assad, [ ... ], Sezai Ercişli

Elucidating key targets and mechanisms of diethyl phthalate-induced colorectal cancer through network toxicology and molecular docking

Zijing Wang, Liyuan Ma, [ ... ], Tao Jiang

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

QuPepFold: A python package for hybrid quantum-classical protein folding simulations with CVaR-optimized VQE

Akshay Uttarkar, Vidya Niranjan, Amit Saxena, Vinay Kumar

Pathogenic KRAS variants disrupt structure and dynamics: Insights from integrated computational analyses

Saqib Ishaq, Aizaz Ali, [ ... ], Amin Ullah

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

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

In-silico identification of anti-cholera phytochemicals from Indian medicinal plants

Khalilur Rahman, Yasmin Akter, [ ... ], Md. Mamun Monir

Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations

Md. Mazedul Hasan, Md. Shaki Mostaid, [ ... ], Murad Hossain

In-silico characterization of deleterious non-synonymous SNPs in the human S1PR1 gene reveals structural instability and altered ligand affinity

Sangram Biswas, Dipankar Sardar, [ ... ], M. Nazmul Hoque

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