Investigating the multitargeted anti-diabetic potential of cucurbitane-type triterpenoid from Momordica charantia : an LC-MS, docking-based MM\GBSA and MD simulation study

• Published in: Journal of biomolecular structure & dynamics pp. 1 - 12
• Main Authors: Famuyiwa, Samson O, Ahmad, Shaban, Olufolabo, Katherine O, Olanudun, Esther A, Bano, Nagmi, Oguntimehin, Samuel A, Adesida, Stephen A, Oyelekan, Esther I, Raza, Khalid, Faloye, Kolade O
• Format: Journal Article
• Language: English
• Published: England 09.12.2023
• Subjects: liquid Chromatography-Mass spectrometry; Diabetes; momordica charantia; multitargeted docking; molecular dynamics simulation
• ISSN: 0739-1102; 1538-0254
• DOI: 10.1080/07391102.2023.2291174

Type 2 diabetes accounts for the largest percentage of all diabetic cases worldwide. Cucurbitane-type triterpenes are mainly found in and possess excellent pharmacological activities. This study was designed to identify cucurbitane-type triterpene from using Liquid Chromatography-Mass Spectrometry (LC-MS) analysis, examine its anti-diabetic property with molecular docking against diabetes enzymes (alpha-amylase, alpha-glucosidase, dipeptidyl dipeptidase IV and peroxisome proliferator-activated receptor gamma). The stability and interactions of the docked complexes were investigated using molecular dynamics simulation, while the pharmacokinetic and toxicity profile of the ligand was examined using an ADMET server. (23E)-Cucurbita-5,23,25-triene-3,7-dione (CUB) was identified from the LC-MS profiling of the methanolic extract of . The molecular docking studies showed that the identified phytochemical elicited good binding energy against all the target receptors. The RMSD and RMSF plots obtained from the 100 ns molecular dynamics simulation showed that the ligand was stable and established substantial interactions with the amino acid residues of the diabetes enzymes which were confirmed by the MM\GBSA computations. The pharmacokinetic and toxicity properties of the ligand showed it was safer as an anti-diabetic drug candidate. Extensive isolation, and studies of the ligand against the diabetic enzymes is recommended.Communicated by Ramaswamy H. Sarma.