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Developmental landscape of computational techniques to explore the potential phytochemicals from Punica granatum peels for their antioxidant activity in Alzheimer's disease.
Parveen, Shagufta; Batool, Aneeqa; Shafiq, Nusrat; Rashid, Maryam; Sultan, Ayesha; Wondmie, Gezahign Fentahun; Bin Jardan, Yousef A; Brogi, Simone; Bourhia, Mohammed.
Affiliation
  • Parveen S; Synthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women University, Faisalababd, Pakistan.
  • Batool A; Synthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women University, Faisalababd, Pakistan.
  • Shafiq N; Synthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women University, Faisalababd, Pakistan.
  • Rashid M; Synthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women University, Faisalababd, Pakistan.
  • Sultan A; Department of Chemistry, University of Education, Lahore, Pakistan.
  • Wondmie GF; Department of Biology, Bahir Dar University, Bahir Dar, Ethiopia.
  • Bin Jardan YA; Department of Pharmaceutics, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
  • Brogi S; Department of Pharmacy, Pisa University, Pisa, Italy.
  • Bourhia M; Department of Chemistry and Biochemistry, Faculty of Medicine and Pharmacy, Ibn Zohr University, Laayoune, Morocco.
Front Mol Biosci ; 10: 1252178, 2023.
Article in En | MEDLINE | ID: mdl-37886033
Alzheimer's disease (AD) is more commonly found in women than in men as the risk increases with age. Phytochemicals are screened in silico from Punica granatum peels for their antioxidant activity to be utilized for Alzheimer's disease. Alzheimer's disease is inhibited by the hormone estrogen, which protects the brain from the bad effects of amyloid beta and acetylcholine (ACh), and is important for memory processing. For the purpose, a library of about 1,000 compounds from P. granatum were prepared and studied by applying integrated computational calculations like 3D-QSAR, molecular docking, MD simulation, ADMET, and density functional theory (DFT). The 3D-QSAR model screened the active compounds B25, B29, B35, B40, B45, B46, B48, B61, and B66 by the field points and activity atlas model from the prepared library. At the molecular level, docking was performed on active compounds for leading hit compounds such as B25 and B35 that displayed a high MolDock score, efficacy, and compatibility with drug delivery against the antioxidant activity. Optimization of the structure and chemical reactivity parameter of the hit compound was calculated by DFT. Moreover, ADMET prediction was evaluated to check the bioavailability and toxicity of the hit compound. Hesperidin (B25) is found to be a hit compound after the whole study and can be synthesized for potent drug discovery in the future.
Key words

Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Front Mol Biosci Year: 2023 Document type: Article Affiliation country: Country of publication:

Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Front Mol Biosci Year: 2023 Document type: Article Affiliation country: Country of publication: