Unlocking antidiabetic potential: Novel compounds from endophytic fungi isolated from Manihot esculenta Crantz tuberous roots

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2025-03-19 DOI:10.1016/j.molstruc.2025.142083

Keerthana Nagarajan , Mahisha Devi Chelladurai , Sivaranjini Mani , Parasuraman Pavadai , Panneerselvam Theivendren , Ponnusamy Palanisamy , Murugesan Sankaranarayanan , Selvaraj Kunjiappan

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引用次数: 0

Abstract

Penicillium oxalicum is an endophytic fungus isolated from cassava tuberous root (Manihot esculenta Crantz), and their ethyl acetate extract tested for free radicals scavenging and α-amylase, β-glucosidase enzyme inhibitory assay. The profiling of molecules from endophytic fungal extract revealed thirteen volatile and four non-volatile bioactive molecules through GC–MS and LC-MS, respectively. Notably, four molecules 2-Phenylpyrido[3,4-d]-1,3-oxazin-4-one (CID: 555,390) -9.40 kcal × mol^-1, Guanosine (CID: 135,398,635) -7.60 kcal × mol^-1, Quercetin-3-O-sophoroside (CID: 5282,166) -7.60 kcal × mol^-1, and Esculin (CID: 5281,417) -7.20 kcal × mol^-1 were identified for a better binding affinity against PPARγ protein. Molecular dynamics simulation studies predicted the Guanosine-PPARγ complex, which showed highly stable and better intermolecular interactions during the molecular dynamics simulation periods (500 ns). Further, the endophytic fungal extract showed excellent DPPH* and ABTS* scavenging and ferric ion-reducing potentials. Additionally, endophytic fungal extract displayed potential α-amylase and β-glucosidase enzyme inhibitory activities compared to pioglitazone. These findings showed that the ethyl acetate fraction of P. oxalicum is an effective source of new antioxidants and possible diabetic inhibitory properties, which can be used to generate prospective antidiabetic drugs.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.