ArticleBMC chemistry2025
Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents.
Article in BMC chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- A dynamic scapping workflow for RTK domains: computational modeling of natural products as dual modulators of EGFR and VEGFR signaling in breast cancer.Molecular diversity · 2026Article
- Design, Synthesis,ACS omega · 2025Article
- Structure-based design, synthesis, computational screening and biological evaluation of novel pyrrole fused pyrimidine derivatives targeting InhA enzyme.RSC advances · 2025Article
- Bridging chemical space and biological efficacy: advances and challenges in applying generative models in structural modification of natural products.Natural products and bioprospecting · 2025Review
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Authors and funding
2 authors.
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Abstract
Tuberculosis (TB) has become the biggest threat to human society because of the rapid rise in resistance to the causative bacteria Mycobacterium tuberculosis (MTB) against the available anti-tubercular drugs. There is an urgent need to design new multi-targeted anti-tubercular agents to overcome the resistance species of MTB through computational design tools. With this aim in mind, we performed a combination of atom-based three-dimensional quantitative structure-activity relationship (3D-QSAR), six-point pharmacophore (AHHRRR), and molecular docking analysis on a series of fifty-eight anti-tubercular agents. The created QSAR model had a R
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