Plants and Their Compounds in Drug Design: Molecule to Molecular Dynamics Simulation
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".
Deadline for manuscript submissions: 31 December 2026 | Viewed by 131
Editors
Interests: polymer
Special Issue Information
Dear Colleagues,
Plants represent an inexhaustible reservoir of structurally diverse bioactive compounds that have underpinned traditional medicine for centuries and continue to inspire modern drug discovery. With the rapid advancement of computational tools including molecular docking, molecular dynamics (MD) simulation, density functional theory (DFT) and ADMET profiling, the rational exploitation of phytochemicals as drug candidates has become increasingly powerful and precise. This Special Issue invites original research articles and reviews focusing on the computational and experimental characterization of plant-derived compounds in the context of structure-based drug design. Topics of interest include, but are not limited to: virtual screening and pharmacophore modeling of phytochemicals; molecular docking and binding free energy calculations (MM-GBSA/MM-PBSA); MD simulation of plant compound–protein complexes; ADMET and drug-likeness prediction of natural products; DFT-based reactivity studies of bioactive phytochemicals; network pharmacology and target identification; and in vitro/in vivo validation of computationally identified leads against cancer, diabetes, infectious diseases and neurological disorders.
We particularly welcome contributions that bridge the gap between computational predictions and experimental outcomes, as well as studies employing emerging approaches such as machine-learning-assisted virtual screening and artificial intelligence-driven lead optimization.
Manuscripts that integrate multi-target approaches, repurpose known phytochemicals or combine synergistic plant compounds are also encouraged. This Special Issue aims to consolidate current knowledge and stimulate new directions in plant-based computational drug discovery, ultimately facilitating the translation of phytochemical leads into clinically relevant therapeutics.
Dr. Thaigarajan Parumasivam
Dr. Ramlal Ayyagari
Guest Editors
Manuscript Submission Information
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Keywords
- phytochemicals
- computer-aided drug design
- molecular docking
- molecular dynamics simulation
- virtual screening
- ADMET profiling
- network pharmacology
- natural products
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