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Exploring Potentilla nepalensis Phytoconstituents: Integrated Strategies of Network Pharmacology, Molecular Docking, Dynamic Simulations, and MMGBSA Analysis for Cancer Therapeutic Targets Discovery.
Praveen, Mallari; Ullah, Ihsan; Buendia, Ricardo; Khan, Imran Ahmad; Sayed, Mian Gul; Kabir, Rahmul; Bhat, Mashooq Ahmad; Yaseen, Muhammad.
Afiliação
  • Praveen M; Department of Zoology, Indira Gandhi National Tribal University, Amarkantak 484886, India.
  • Ullah I; Institute of Chemical Sciences, University of Swat, Main Campus, Charbagh 19130, Pakistan.
  • Buendia R; Department of Chemical Biological Sciences, Universidad de las Américas Puebla, Puebla 72810, Mexico.
  • Khan IA; Department of Chemistry, Government College University, Faisalabad 38000, Pakistan.
  • Sayed MG; Institute of Chemical Sciences, University of Swat, Main Campus, Charbagh 19130, Pakistan.
  • Kabir R; Institute of Chemical Sciences, University of Swat, Main Campus, Charbagh 19130, Pakistan.
  • Bhat MA; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
  • Yaseen M; Institute of Chemical Sciences, University of Swat, Main Campus, Charbagh 19130, Pakistan.
Pharmaceuticals (Basel) ; 17(1)2024 Jan 19.
Article em En | MEDLINE | ID: mdl-38276007
ABSTRACT
Potentilla nepalensis belongs to the Rosaceae family and has numerous therapeutic applications as potent plant-based medicine. Forty phytoconstituents (PCs) from the root and stem through n-hexane (NR and NS) and methanolic (MR and MS) extracts were identified in earlier studies. However, the PCs affecting human genes and their roles in the body have not previously been disclosed. In this study, we employed network pharmacology, molecular docking, molecular dynamics simulations (MDSs), and MMGBSA methodologies. The SMILES format of PCs from the PubChem was used as input to DIGEP-Pred, with 764 identified as the inducing genes. Their enrichment studies have shown inducing genes' gene ontology descriptions, involved pathways, associated diseases, and drugs. PPI networks constructed in String DB and network topological analyzing parameters performed in Cytoscape v3.10 revealed three therapeutic targets TP53 from MS-, NR-, and NS-induced genes; HSPCB and Nf-kB1 from MR-induced genes. From 40 PCs, two PCs, 1b (MR) and 2a (MS), showed better binding scores (kcal/mol) with p53 protein of -8.6 and -8.0, and three PCs, 3a, (NR) 4a, and 4c (NS), with HSP protein of -9.6, -8.7, and -8.2. MDS and MMGBSA revealed these complexes are stable without higher deviations with better free energy values. Therapeutic targets identified in this study have a prominent role in numerous cancers. Thus, further investigations such as in vivo and in vitro studies should be carried out to find the molecular functions and interlaying mechanism of the identified therapeutic targets on numerous cancer cell lines in considering the PCs of P. nepalensis.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2024 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2024 Tipo de documento: Article