In Silico Research in Biomedicine

Artificial intelligence (AI) in drug design and discovery: A comprehensive review

Ajmal R. Bhat, Sumeer Ahmed · 2025 · 23 citations · Full text

Pharmacy, Medicinal Chemistry, Drug Discovery +11

In silico exploration natural compounds for the discovery of novel DNMT3A inhibitors as potential therapeutic agents for acute myeloid leukemia

Uddalak Das, Akshay Uttarkar, Vidya Niranjan · 2025 · 12 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +17

In silico exploration of 6-sulfonyl-8-nitrobenzothiazinone derivatives as mycobacterium tuberculosis GyrB inhibitors: Molecular docking, md simulation, DFT, and pharmacokinetic studies

Thomas Aondofa Nyijime, Gideon Adamu Shallangwa, Adamu Uzairu et al. · 2025 · 11 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +17

Computational design, pharmacokinetics, molecular docking and molecular dynamic simulation of novel anti-tubercular inhibitors

Thomas Aondofa Nyijime, Gideon Adamu Shallangwa, Adamu Uzairu et al. · 2025 · 11 citations · Full text

Pharmacy, Pharmacokinetics, Pharmacology +17

Novel design and in silico optimization of 5-azaquinazoline-based IRAK4 inhibitors using qsar, docking, pharmacokinetics, and molecular dynamics for diffuse large B-Cell lymphoma

Josiah Joseph Isah, Adamu Uzairu, Sani Uba et al. · 2025 · 11 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +17