EUROPEAN JOURNAL OF
PHARMACEUTICAL AND MEDICAL RESEARCH

( An ISO 9001:2015 Certified International Journal )

An International Peer Reviewed Journal for Pharmaceutical, Medical & Biological Sciences

An Official Publication of Society for Advance Healthcare Research (Reg. No. : 01/01/01/31674/16)

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 ISSN 2394-3211

Impact Factor: 7.065

 ICV - 79.57

Abstract

COMPUTATIONAL EXPLORATION OF PSIDII GUAJAVAE FOLIUM BIOACTIVE COMPOUNDS AS NOVEL DPP-IV INHIBITORS FOR TYPE 2 DIABETES MELLITUS INTERVENTION

Folasade O. Ajao, Adeola F. Ehigie, Tope T. Odunitan, Opeyemi E. Atanda, Paul B. Ayoola and Lamidi W. B. Olaniyan*

ABSTRACT

Type 2 diabetes mellitus (T2DM) presents a significant global health challenge, necessitating the exploration of novel therapeutic interventions. In this computational study, we investigated Psidii Guajavae Folium (PGF) bioactive compounds as potential inhibitors of Dipeptidyl Peptidase IV (DPP-IV), a key enzyme implicated in T2DM pathophysiology. A total of 60 bioactive compounds, including the reference drug Teneligliptin, were subjected to molecular docking against the DPP-IV protein target. Thirteen compounds exhibiting pronounced binding affinities (-7.73 Kcal/mol to -6.6 Kcal/mol) compared to Teneligliptin (-6.5Kcal/mol) were further evaluated for drug-likeness and ADMET properties. Among these, four phytochemicals (Emetine, Linoelaidic Acid, Doconexent, and Clionasterol) demonstrated commendable drug-like characteristics and specificity, adhering to Lipinski's rule of five. Molecular dynamics simulations provided insights into the stability and dynamic behavior of the ligand-protein complexes, with Emetine emerging as the most promising inhibitor, followed closely by Linoelaidic Acid. MMGBSA calculations highlighted Emetine's robust total binding energy (-41.6889Kcal/mol) and favorable interaction profile, suggesting its potential as an effective DPP-IV inhibitor for T2DM intervention. Our findings underscore the promise of PGF-derived compounds as novel therapeutics for managing T2DM and warrant further experimental validation.

Keywords: .


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Google Scholar Indian Science Publications InfoBase Index (In Process) SOCOLAR, China Research Bible, Fuchu, Tokyo. JAPAN International Society for Research activity (ISRA) Scientific Indexing Services (SIS) Polish Scholarly Bibliography Global Impact Factor (GIF) (Under Process) Universal Impact Factor International Scientific Indexing (ISI), UAE Index Copernicus CAS (A Division of American Chemical Society) USA (Under Process) Directory of Open Access Journal (DOAJ, Sweden, in process) UDLedge Science Citation Index CiteFactor Directory Of Research Journal Indexing (DRJI) Indian citation Index (ICI) Journal Index (JI, Under Process) Directory of abstract indexing for Journals (DAIJ) Open Access Journals (Under Process) Impact Factor Services For International Journals (IFSIJ) Cosmos Impact Factor Jour Informatics (Under Process) Eurasian Scientific Journal Index (ESJI) International Innovative Journal Impact Factor (IIJIF) Science Library Index, Dubai, United Arab Emirates Pubmed Database [NLM ID: 101669306] (Under Process) IP Indexing (IP Value 2.40) Web of Science Group (Under Process) Directory of Research Journals Indexing Scholar Article Journal Index (SAJI) International Scientific Indexing ( ISI ) Scope Database Academia