An in-silico approach for the identification of natural compounds as potential BACE1 inhibitors for the treatment of Alzheimer disease

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dc.contributor.authorLodha, Ten_US
dc.contributor.authorBirangal, Sen_US
dc.contributor.authorPai, Aen_US
dc.contributor.authorPrabhu, Sen_US
dc.contributor.authorNayak, Sen_US
dc.contributor.authorFrancis, Ten_US
dc.contributor.authorKumar, Len_US
dc.contributor.authorVerma, Ren_US
dc.date.accessioned2024-11-30T11:21:20Z
dc.date.available2024-11-30T11:21:20Z
dc.date.issued2024-09
dc.description.abstractBACE-1 is a transmembrane protein occurring in the endoplasmic reticulum that is responsible for generation of beta amyloid (A?) by cleavage of amyloid precursor protein (APP). Deposition and aggregation of A? in the brain results in the onset of Alzheimer’s disease (AD). The process of drug discovery in this area is sluggish and most of the developed molecules fail due to toxicity. Research related to phytochemicals has taken pace in drug discovery process due to associated low toxicity comparatively. The development of low toxicity BACE-1 inhibitors has proven to be a promising treatment strategy for AD. In the current study, in-silico drug repurposing techniques were employed to identify small natural molecules from the ZINC database as potential BACE-1 inhibitors. Molecular docking studies (both rigid and flexible) were conducted via high-throughput virtual screening, standard-precision and extra precision mode and protein ligand interactions were observed. Top compounds were undertaken for molecular mechanics with generalized Born and surface area solvation (MMGBSA) calculations and absorption distribution metabolism elimination properties analysis. ZINC000014945921, ZINC000150351431, and ZINC000069488328 were selected as leads and these compounds with the co-crystallized ligand were subjected to molecular dynamic simulations. The final findings of this study suggested that ZINC000150351431 and ZINC000069488328 can be considered as potential leads in the development of drugs for therapeutic use for AD.en_US
dc.identifier.affiliationsDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Indiaen_US
dc.identifier.affiliationsDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Indiaen_US
dc.identifier.affiliationsDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Indiaen_US
dc.identifier.affiliationsDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Indiaen_US
dc.identifier.affiliationsDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Indiaen_US
dc.identifier.affiliationsDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Indiaen_US
dc.identifier.affiliationsDepartment of Pharmaceutics, National Institute of Pharmaceutical Education and Research, Hajipur, Indiaen_US
dc.identifier.affiliationsDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Indiaen_US
dc.identifier.citationLodha T, Birangal S, Pai A, Prabhu S, Nayak S, Francis T, Kumar L, Verma R. An in-silico approach for the identification of natural compounds as potential BACE1 inhibitors for the treatment of Alzheimer disease. Journal of Applied Pharmaceutical Science. 2024 Sept; 14(9): 292-304en_US
dc.identifier.issn2231-3354
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/237709
dc.languageenen_US
dc.publisherOpen Science Publishers LLPen_US
dc.relation.issuenumber9en_US
dc.relation.volume14en_US
dc.source.urihttps://doi.org/10.7324/JAPS.2024.188418en_US
dc.subjectNaturalen_US
dc.subjectzinc data baseen_US
dc.subjectBACE-1en_US
dc.subjectmolecular mechanics with generalized born and surface area solvation (MMGBSA)en_US
dc.subjecthighthroughput virtual screening (HTVS).en_US
dc.titleAn in-silico approach for the identification of natural compounds as potential BACE1 inhibitors for the treatment of Alzheimer diseaseen_US
dc.typeJournal Articleen_US
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