Molecular Docking and In Silico Predictive Analysis of Potential Herb-Drug Inter...

연구 요약

Molecular Docking and In Silico Predictive Analysis of Potential Herb-Drug Interactions Between Momordica charantia and Miglitol.

Cureus 학술지에 발표된 이 연구는 S P, R P, Kumar Mk L 외 연구팀이 수행하였습니다.

이 연구는 'Molecular Docking and In Silico Predictive Analysis of Potential Herb-Drug Interactions Between Momordica charantia and Miglitol.'에 대한 과학적 분석을 제공합니다.

핵심 내용

Background Diabetes mellitus, particularly type 2 diabetes mellitus (T2DM), is a chronic metabolic disorder characterized by persistent hyperglycemia. Alpha-glucosidase inhibitors like miglitol delay carbohydrate absorption, thereby reducing postprandial glucose levels. Momordica charantia (bitter melon) has demonstrated hypoglycemic effects in various studies, yet its interactions with pharmaceutical antidiabetic agents remain poorly understood. This study investigates the molecular interactions between M. charantia phytoconstituents and miglitol's enzymatic targets using in silico methods. Methods An in silico approach was employed to assess potential herb-drug interactions between M. charantia and miglitol. Phytochemical screening identified 18 bioactive compounds from M. charantia that complied with Lipinski's Rule of Five, evaluated using SwissADME. Molecular docking was performed using AutoDock Tools (v1.5.7) to examine binding affinities between these phytoconstituents and key carbohydrate-metabolizing enzymes: lysosomal alpha-glucosidase (GAA), neutral alpha-glucosidases AB (GANAB) and C (GANC), maltase-glucoamylase (MGAM), and pancreatic alpha-amylase (AMY2A). The binding interactions were visualized using PyMOL and LigPlot+ to assess molecular stability. Results Molecular docking analysis revealed that charantin exhibited the highest binding affinity across all enzymes, particularly with neutral alpha-glucosidase AB (-12.4 kcal/mol) and maltase-glucoamylase (-12.6 kcal/mol), suggesting strong inhibitory potential. Other phytoconstituents, such as quercetin, luteolin, and kaempferol, also displayed moderate to high affinity, indicating possible synergistic effects. In contrast, compounds like cis-sabinol, myrtenol, and beta-sitosterol showed significantly weaker interactions. The binding interaction analysis confirmed stable hydrogen bonding and hydrophobic interactions between charantin and key enzymatic residues, reinforcing its role as a potent inhibitor of carbohydrate metabolism. Conclusion The study suggests that M. charantia phytoconstituents, particularly charantin, may enhance miglitol's effects by inhibiting the same carbohydrate-digesting enzymes. This could lead to increased glucose-lowering efficacy but also raises concerns about excessive inhibition, potentially resulting in postprandial hypoglycemia. These findings underscore the need for careful patient monitoring and dosage adjustments when combining M. charantia with alpha-glucosidase inhibitors. While molecular docking provides valuable insights, further in vitro and in vivo studies are essential to validate these computational predictions, assess bioavailability, and determine the clinical implications of M. charantia-miglitol co-administration.

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