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Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets.
Gurung, Arun Bahadur; Ali, Mohammad Ajmal; Lee, Joongku; Farah, Mohammad Abul; Al-Anazi, Khalid Mashay.
Affiliation
  • Gurung AB; Department of Basic Sciences and Social Sciences, North-Eastern Hill University, Shillong, Meghalaya, India.
  • Ali MA; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia.
  • Lee J; Department of Environment and Forest Resources, Chungnam National University, Yuseong-gu, Daejeon, Republic of Korea.
  • Farah MA; Genetics Laboratory, Department of Zoology, College of Science, King Saud University, Riyadh, Saudi Arabia.
  • Al-Anazi KM; Genetics Laboratory, Department of Zoology, College of Science, King Saud University, Riyadh, Saudi Arabia.
PLoS One ; 16(7): e0254035, 2021.
Article in En | MEDLINE | ID: mdl-34260631
ABSTRACT
Ficus carica L., commonly known as fig, has been used in traditional medicine for metabolic disorders, cardiovascular diseases, respiratory diseases and cancer. Various bioactive compounds have been previously isolated from the leaves, fruit, and bark, which have different pharmacological properties, but the anticancer mechanisms of this plant are not known. In the current study we focused on understanding the probable mechanisms underlying the anticancer activity of F. carica plant extracts by molecular docking and dynamic simulation approaches. We evaluated the drug-likeness of the active constituents of the plant and explored its binding affinity with selected anticancer drug target receptors such as cyclin-dependent kinase 2 (CDK-2), cyclin-dependent kinase 6 (CDK-6), topoisomerase-I (Topo I), topoisomerase-II (Topo II), B-cell lymphoma 2 (Bcl-2), and vascular endothelial growth factor receptor 2 (VEGFR-2). In silico toxicity studies revealed that thirteen molecules out of sixty-eight major active compounds in the plant extract have acceptable drug-like properties. Compound 37 (ß-bourbonene) has a good binding affinity with the majority of drug targets, as revealed by molecular docking studies. The complexes of the lead molecules with the drug receptors were stable in terms of molecular dynamics simulation derived parameters such as root mean square deviation and radius of gyration. The top ten residues contributing significantly to the binding free energies were deciphered through analysis of molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics generalized Born surface area (MM-GBSA). Thus, the results of our studies unravel the potential of F. carica bioactive compounds as anticancer candidate molecules against selected macromolecular receptors.
Subject(s)

Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Ficus / Molecular Docking Simulation / Antineoplastic Agents Limits: Humans Language: En Journal: PLoS One Journal subject: CIENCIA / MEDICINA Year: 2021 Document type: Article Affiliation country: India

Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Ficus / Molecular Docking Simulation / Antineoplastic Agents Limits: Humans Language: En Journal: PLoS One Journal subject: CIENCIA / MEDICINA Year: 2021 Document type: Article Affiliation country: India