https://repository.auw.edu.bd/handle/123456789/685 2026-06-17T08:54:57Z https://repository.auw.edu.bd/handle/123456789/833 South African Journal of Botany Roy, Ayan Type 2 Diabetes Mellitus (T2DM) is a chronic metabolic dysfunction characterized by hyperglycemia. T2DM is a growing global epidemic with diffuse complications, including a high mortality rate. High blood sugar can be lowered by impeding the activities of pancreatic a-amylase and intestinal a-glucosidase enzymes. Although there are a number of orthodox medications used in the management of hyperglycemia, medicinal plants remain a veritable option in many cultures of the world owing to their overall efficacy and affordabil- ity. This study was designed to investigate the hypoglycemic potential of Syzygium cordatum leaf extract frac- tions in the retardation of pancreatic a-amylase and intestinal a-glucosidase enzymes in vitro. The bioactive components of the active fractions were identified using the Gas Chromatography-Mass Spectrometry (GC- MS) and their potential hypoglycemic properties were assessed using the molecular in silico modelling approach. The in vitro a-amylase and a-glucosidase inhibitory activities of S. cordatum revealed that the organic solvent fractions retarded the digestive enzymes considerably although the standard drug (acarbose) had the least half-maximal inhibitory concentration (IC50) value. Analytical and computational analysis iden- tified the potential of cubenol, to interact with important residues of a-glucosidase and a-amylase emphasiz- ing its hypoglycemic potential. The result of this study revealed that S. cordatum is a rich source of pharmacologically important bioactive compounds with a remarkable capacity to retard a-amylase and a-glucosidase enzymes. Cubenol was identified as an efficient and safe hypoglycemic agent of S. cordatum. 2024-01-01T00:00:00Z https://repository.auw.edu.bd/handle/123456789/826 Computational Insights into Captopril’s Inhibitory Potential Against MMP9 and LCN2 in Bladder Cancer: Implications for Therapeutic Application Roy, Ayan Objectives: Captopril is a commonly used therapeutic agent in the management of renovascular hypertension (high blood pressure), congestive heart failure, left ventricular dysfunction following myocardial infarction, and nephropathy. Captopril has been found to interact with proteins that are significantly associated with bladder cancer (BLCA), suggesting that it could be a potential medication for BLCA patients with concurrent hypertension. Methods: DrugBank 5.0 was utilized to identify the direct protein targets (DPTs) of captopril. STRING was used to analyze the multiple protein interactions. TNMPlot was used for comparing gene expression in normal, tumor, and metastatic tissue. Then, docking with target proteins was done using Autodock. Molecular dynamics simulations were applied for estimate the diffusion coefficients and mean-square displacements in materials. Results: Among all these proteins, MMP9 is observed to be an overexpressed gene in BLCA and its increased expression is linked to reduced survival in patients. Our findings indicate that captopril effectively inhibits both the wild type and common mutated forms of MMP9 in BLCA. Furthermore, the LCN2 gene, which is also overexpressed in BLCA, interacts with captopril-associated proteins. The overexpres- sion of LCN2 is similarly associated with reduced survival in BLCA. Through molecular docking analysis, we have identified specific amino acid residues (Tyr179, Pro421, Tyr423, and Lys603) at the active pocket of MMP9, as well as Tyr78, Tyr106, Phe145, Lys147, and Lys156 at the active pocket of LCN2, with which captopril interacts. Thus, our data provide compelling evidence for the inhibitory potential of captopril against human proteins MMP9 and LCN2, both of which play crucial roles in BLCA. Conclusion: These discoveries present promising prospects for conducting subsequent validation studies both in vitro and in vivo, with the aim of assessing the suitability of captopril for treating BLCA patients, irrespective of their hypertension status, who exhibit elevated lev- els of MMP9 and LCN2 expression. 2024-01-01T00:00:00Z https://repository.auw.edu.bd/handle/123456789/824 Therapeutic potential of cyanobacterial protein cyanovirin against monkeypox virus: an in‐silico analysis Roy, Ayan Recent global outbreak of monkeypox virus (MPXV) infections has challenged global public health. Infection cases have been reported from various countries such as North Africa, Middle East, Australia, the Americas, and Europe. Monkeypox virus is zoonotic in the genus Orthopoxvirus that can infect animals as well as human beings. The apprehensions over avail- able therapeutics and vaccines necessitates an immediate need for exploring effective antivirals targeted specifically against MPXV infections. Our study employs extensive molecular docking and molecular dynamics simulations to explore the therapeutic potential of cyanobacterial proteins targeted against envelope proteins of MPXV. AutoDock tools were used to prepare the proteins under study. Molecular docking was executed using PATCHDOCK server. High-score compound was then confirmed using the molecular dynamics simulation for 120 ns using GROMACS ver. 2019 with GROMOS96 43a1 force field parameters. PRODIGY HADDOCK server was used to calculate the binding energies. Dimplot software were used to analyze the protein–protein complexes with lowest binding score and the interactive residues were studied using Ligplot. Our data establish cyanovirin as a promising inhibitor of MPXV envelope proteins A26, A27, D8L, and H3, and generates scope for future in vitro and in vivo studies towards therapeutic development. 2024-01-01T00:00:00Z