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Insights into molecular docking and dynamics to reveal therapeutic potential of natural compounds against P53 protein.
Malla, Bashir Ahmad; Ali, Aarif; Maqbool, Irfan; Dar, Nazir Ahmad; Ahmad, Sheikh Bilal; Alsaffar, Rana M; Rehman, Muneeb U.
Afiliación
  • Malla BA; Department of Biochemistry, School of Biological Sciences, University of Kashmir, Srinagar, J&K, India.
  • Ali A; Department of Clinical Biochemistry, School of Biological Sciences, University of Kashmir, Srinagar, J&K, India.
  • Maqbool I; Department of Clinical Biochemistry, SKIMS Soura, Srinagar, J&K, India.
  • Dar NA; Department of Biochemistry, School of Biological Sciences, University of Kashmir, Srinagar, J&K, India.
  • Ahmad SB; Division of Veterinary Biochemistry, SKUAST-K, Shuhama Alusteng, J&K, India.
  • Alsaffar RM; Department Of Pharmacology & Toxicology, College Of Pharmacy Girls Section, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia.
  • Rehman MU; Department of Clinical Pharmacy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
J Biomol Struct Dyn ; 41(18): 8762-8781, 2023.
Article en En | MEDLINE | ID: mdl-36281711
P53 is eminent tumour suppressor protein that plays a prominent role in cell cycle arrest, DNA repair, senescence, differentiation and initiation of apoptosis. P53 is an attractive drug target and the high toxicity of some cancer chemotherapy drugs increase the demand for new anti-cancer drugs from natural products. In this current scenario, identification of promising anticancer compounds from natural sources by repurposing approach is still relevant for the early prevention and effective management of cancer. In present study, we docked natural compounds like podophyllotoxin, quercetin and rutin along standard drugs (MG-132 and Bay 61-3606) against p53 protein. ADME/T analysis predicted toxicity of phytochemicals and drugs. In silico docking analysis of podophyllotoxin, quercetin and rutin gave HDOCK docking scores of -187.87, -148. 97 and -143.85, whereas control drugs MG-132 and Bay 61-3606 showed docking scores of -159.59 and -140.71 against p53 respectively. AutoDock analysis of rutin and MG-132 showed highest binding affinity scores of -7.3 and -6.8 kcal/mol against p53. Molecular dynamic simulation for p53 protein displayed stable conformation and convergence. In this study, P53-rutin complex showed free binding energy score of 11.84 kcal/mol and P53-MG-132 complex reported free energy score of 16.3 kcal/mol. Protein contacts atlas gives non-covalent contacts framework by exploring interfaces of individual subunits and protein-ligand interactions. STRING tool predicts physical and functional interactions between proteins. The results of this study revealed that rutin and MG-132 could be promising inhibitors against targeted p53 protein and this could prove detrimental for molecular therapeutics and drug-designing strategies.Communicated by Ramaswamy H. Sarma.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: J Biomol Struct Dyn Año: 2023 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: J Biomol Struct Dyn Año: 2023 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido