In Silico Study on the Interactions, Molecular Docking, Dynamics and Simulation of Potential Compounds from Withania somnifera (L.) Dunal Root against Cancer by Targeting KAT6A
Deshpande SH, Muhsinah AB, Bagewadi ZK, Ankad GM, Mahnashi MH, Yaraguppi DA, Shaikh IA, Khan AA, Hegde HV, Roy S
Molecules (Basel, Switzerland) · 14 citations
Review labels
Neutral facts our review recorded about how this study was done. They describe method, never whether we like the result.
How it was studied
- Design
- In vitro/mechanistic study (classified by our AI screen)
- Studied in
- Cells or lab samples
- Main outcome
- Mechanisms only
Who paid for it
- Funding
- Independent funding
- University or hospital
- Deanship of Scientific Research, King Khalid University
- Government
- Indian Council of Medical Research
- University or hospital
- King Khalid University
- University or hospital
- Deanship of Scientific Research at King Khalid University
- Grants
- King Khalid University (R.G.P. 2/159/43/2022); Deanship of Scientific Research, King Khalid University (RGP. 2/159/43/2022)
Based on 4 listed funder(s) and full-text disclosure statement.
Publication
- Published
- 2023-01-22 · Molecules · vol. 28 · issue 3 · p. 1117
- Publisher
- Multidisciplinary Digital Publishing Institute
- Cited
- 29 citations · more than 98% of similar papers · 9.1× the field average
- Impact
- Top 10% most cited in its field
- References
- 58 works
- Access
- Open access (journal) · CC-BY
- Research areas
- Phytochemicals and Medicinal Plants · Computational Drug Discovery Methods · Biotechnology and Related Fields
- Keywords
- Withania somnifera, Docking (animal), In silico, Withanolide, Chemistry, Cancer cell, Computational biology, Pharmacology, Cancer, Biochemistry, Biology, Medicine, Genetics
- MeSH
- humans, withania, plant roots, plants, medicinal, neoplasms, plant extracts, histone acetyltransferases, withanolides, molecular dynamics simulation, molecular docking simulation
10 authors
From IN, SA
- Sanjay DeshpandeKLE Technological University
- Abdullatif Bin MuhsinahKing Khalid University
- Zabin K. Bagewadi · correspondingKLE Technological University
- Gireesh M. Ankad
- Mater H. Mahnashi · correspondingNajran University
- Deepak A. YaraguppiKLE Technological University
Abstract
Cancer is characterized by the abnormal development of cells that divide in an uncontrolled manner and further take over the body and destroy the normal cells of the body. Although several therapies are practiced, the demand and need for new therapeutic agents are ever-increasing because of issues with the safety, efficacy and efficiency of old drugs. Several plant-based therapeutics are being used for treatment, either as conjugates with existing drugs or as standalone formulations. Withania somnifera (L.) Dunal is a highly studied medicinal plant which is known to possess immunomodulatory activity as well as anticancer properties. The pivotal role of KAT6A in major cellular pathways and its oncogenic nature make it an important target in cancer treatment. Based on the literature and curated datasets, twenty-six compounds from the root of W. somnifera and a standard inhibitor were docked with the target KAT6A using Autodock vina. The compounds and the inhibitor complexes were subjected to molecular dynamics simulation (50 ns) using Desmond to understand the stability and interactions. The top compounds (based on the docking score of less than -8.5 kcal/mol) were evaluated in comparison to the inhibitor. Based on interactions at ARG655, LEU686, GLN760, ARG660, LEU689 and LYS763 amino acids with the inhibitor WM-8014, the compounds from W. somnifera were evaluated. Withanolide D, Withasomniferol C, Withanolide E, 27-Hydroxywithanone, Withanolide G, Withasomniferol B and Sitoindoside IX showed high stability with the residues of interest. The cell viability of human breast cancer MCF-7 cells was evaluated by treating them with W. Somnifera root extract using an MTT assay, which showed inhibitory activity with an IC50 value of 45 µg/mL. The data from the study support the traditional practice of W. somnifera as an anticancer herb.
Abstract via Europe PMC. Copyright remains with the authors or publisher (CC BY).
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