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 citas
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Cómo se estudió
- Diseño
- Estudio in vitro o de mecanismos (clasificado por nuestro filtro de IA)
- Estudiado en
- Células o muestras de laboratorio
- Resultado principal
- Solo mecanismos
Quién lo pagó
- Financiación
- Financiación independiente
- Universidad u hospital
- Deanship of Scientific Research, King Khalid University
- Gobierno
- Indian Council of Medical Research
- Universidad u hospital
- King Khalid University
- Universidad u hospital
- Deanship of Scientific Research at King Khalid University
- Subvenciones
- King Khalid University (R.G.P. 2/159/43/2022); Deanship of Scientific Research, King Khalid University (RGP. 2/159/43/2022)
Según 4 financiadores declarados y la declaración de financiación del texto completo.
Publicación
- Publicado
- 2023-01-22 · Molecules · vol. 28 · número 3 · pág. 1117
- Editorial
- Multidisciplinary Digital Publishing Institute
- Citado
- 29 citas · más que el 98% de estudios similares · 9.1× el promedio de su campo
- Impacto
- Entre el 10 % más citado de su campo
- Referencias
- 58 trabajos
- Acceso
- Acceso abierto (revista) · CC-BY
- Áreas de investigación
- Phytochemicals and Medicinal Plants · Computational Drug Discovery Methods · Biotechnology and Related Fields
- Palabras clave
- 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 autores
- Sanjay Deshpande🇮🇳KLE Technological University
- Abdullatif Bin Muhsinah🇸🇦King Khalid University
- Zabin K. Bagewadi🇮🇳 · autor de correspondenciaKLE Technological University
- Gireesh M. Ankad
- Mater H. Mahnashi🇸🇦 · autor de correspondenciaNajran University
- Deepak A. Yaraguppi🇮🇳KLE Technological University
- Ibrahim Ahmed Shaikh🇸🇦Najran University
- Aejaz Abdullatif Khan🇸🇦Ibn Sina National College for Medical Studies
- Harsha Vasudev Hegde
- Subarna Roy
Resumen
El texto original del estudio, en el idioma en que se publicó.
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.
Resumen vía Europe PMC. Los derechos de autor siguen siendo de los autores o la editorial (CC BY).
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