Quantitative Structure-Property Relationship (QSPR) of Active Compounds from Momordica charantia (Bitter Melon) as Antidiabetic Agents
Septian Aditya Pratama (a), Ani Riani Hasana (b*), Missionira Dhesrina Viryanaluri Wea (a), Adella Vrida Rennata (a), Sahrul Muslimin (a)

a) Undergraduate Pharmacy Study Program, STIKes Panti Waluya Malang
Jl. Yulius Usman No. 62, Malang 65111, Indonesia
b) Department of Pharmacy, Faculty of Health Sciences, Universitas Jenderal Soedirman
Jl. Dr. Soeparno, Karangwangkal, Purwokerto 53122, Indonesia

Abstract

Momordica charantia (bitter melon) contains several active compounds, including momordenol, lanosterol, cucurbitacin, stigmasterol, and cucurbitin. These five active constituents of Momordica charantia L. were identified from previous research databases and investigated to determine the relationship between their physicochemical parameters and their predicted antidiabetic activity using a Quantitative Structure-Property Relationship (QSPR) model. Diabetes mellitus remains a major global health problem, particularly in low- and middle-income countries, where herbal medicines such as M. charantia offer promising and affordable therapeutic alternatives. In this study, physicochemical parameters including lipophilic (logP, logS), electronic (Etot, pKa), and steric (MR, BM) properties were calculated using ChemBioDraw 2D Ultra, ChemBioDraw 3D Ultra, and ChemBio3D Ultra. Molecular docking was performed with Molegro Virtual Docker against the phosphorylated insulin receptor tyrosine kinase (PDB: 1IR3), while statistical analyses were conducted with Microsoft Excel generate QSPR models. The best regression equation was selected based on correlation coefficient (r), determination coefficient (R2), standard error (SE), F value, and significance. The optimum QSPR equation obtained was: Rerank Score = (-0.356MR) - 33.915 (n = 5- r = 0.995- R2 = 0.9908- SE = 1.919- F = 321.35- sig = 0.0003). The results indicate that the physicochemical parameter most strongly associated with antidiabetic activity is the relative molecular mass (MR). These findings highlight the potential of M. charantia bioactive compounds, particularly cucurbitacin, as promising candidates for future development of natural antidiabetic agents through computational and experimental approaches.

Keywords: Antidiabetic- Momordica charantia- QSPR

Topic: Pharmaceutical Sciences and Clinical Pharmacy