What question did this study set out to answer?

The aim is to identify phytochemicals with anticancer activity from indigenous plants targeting CDK2 and CDK6.

June 1, 2026Open Access

Virtual Screening of Indigenous Medicinal Plants from the Chittagong Hill Tracts for Potential Anticancer Compounds

Key Points

The aim is to identify phytochemicals with anticancer activity from indigenous plants targeting CDK2 and CDK6.
Curated an initial library of 200 compounds from the IMPPAT 2.0 database.
Conducted ADME/T profiling to refine candidates down to 17 drug-like compounds.
Performed molecular docking and molecular dynamics simulations to assess binding affinities and stability.
Bergapten exhibited the strongest binding affinity for CDK2 at -7.93 kcal/mol, while D-Camphor showed -7.14 kcal/mol.
Bergapten demonstrated better binding interactions and structural stability in molecular dynamics simulations compared to CDK6.
Both molecules showed potential as drug candidates, but experimental validation is needed for biological activity.

Abstract

Cyclin-dependent kinases (CDKs) are central drivers of aberrant cell-cycle progression in diverse malignancies, yet the clinical utility of existing CDK inhibitors remains limited by selectivity challenges and toxicity. Here, we integrate multi-tiered computational screening to identify phytochemicals from seven ethnomedicinal plants of the Chittagong Hill Tracts, Bangladesh, with potential anticancer activity against CDK2 and CDK6. An initial library of 200 plant-derived compounds was curated from the IMPPAT 2.0 database and refined through comprehensive ADME/T profiling, yielding 17 drug-like candidates. Molecular docking revealed two molecules, Bergapten (CID 2355) and D-Camphor (CID 159055) as top binders, exhibiting affinities comparable to but not exceeding, native inhibitors for CDK2 (–7.93 kcal/mol and –7.14 kcal/mol) and CDK6 (–8.74 kcal/mol and –8.59 kcal/mol). MM-GBSA free-energy calculations indicated better binding interactions of Bergapten in CDK2, while moderate binding was observed for CDK6. Electronic structure analysis demonstrated stable HOMO–LUMO characteristics consistent with reduced chemical reactivity. Molecular dynamics simulations revealed better structural stability profiles, with no significant fluctuations observed for Bergapten. Collectively, these in silico results identify Bergapten as a potential drug candidate targeting CDK2/CDK6 with favorable pharmacokinetic properties. However, experimental validation is required to confirm its biological activity and therapeutic relevance.

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