Various proteins play important roles in diabetes and a number of plants have been tested for their efficacy in modulating diabetes. Of all the proteins, we selected aloes reductase enzyme to analyze few plant compounds computationally for their efficacy towards protein inhibition. A total of 85 compounds from different parts of a plant, Cuminum cyminum were studied. Analysis was conducted usin...

Protein tyrosine phosphatase 1B (PTP1B) is an attractive target for treating cancer, obesity, and type 2 diabetes. In our work, the way of combined ligand- and structure-based approach was applied to analyze the characteristics of PTP1B enzyme and its interaction with competitive inhibitors. Firstly, the pharmacophore model of PTP1B inhibitors was built based on the common feature of sixteen co...

UNLABELLED The Mur E enzyme of Mur pathway of Mycobacterium tuberculosis is an attractive drug target as it is unique to bacteria and is absent in mammalian cells. The virtual screening of large libraries of drug like molecules against a protein target is a common strategy used to identify novel inhibitors. However, the method has a large number of pitfalls, with large variations in accuracy ca...

This study aimed to predict the binding affinity, orientation, and physical interaction between limonene fat mass obesity-associated protein. The mechanism of protein association was explored by molecular docking, a bioinformatic tool. results were compared with reported anti-obesity drug such as orlistat flavonoids. AutoDock Vina tools used for docking PyMol Discovery Studio Visualizer visuali...

The use of synthetic drugs is associated with various side effects and it important to look for other from medicinal plants. Therefore, this study aimed at assessing the inhibitory activities Calotropis procera leaf against ?-glucosidase hydrolase Sus B it?s possible mode inhibiting enzyme through molecular docking studies. From analysis, results shows that out thirty six (36) screened phytoche...

BACKGROUND Computational approaches have emerged as an instrumental methodology in modern research. For example, virtual screening by molecular docking is routinely used in computer-aided drug discovery. One of the critical parameters for ligand docking is the size of a search space used to identify low-energy binding poses of drug candidates. Currently available docking packages often come wit...

ABSTRACT: Quantitative structure-activity relationship (QSAR) study on the piperidone-grafted mono- and bis-spirooxindole-hexahydropyrrolizines as potent butyrylcholinestrase (BuChE) inhibitors were carried out using statistical methods, molecular dynamics and molecular docking simulation. QSAR methodologies, including classification and regression tree (CART), multiple linear regression (MLR),...

Abstract MauG catalyzes the six-electron oxidation of pre-tryptophan tryptophylquinone (preTTQ) cofactor in methylamine dehydrogenase (MADH) to form mature tryptophan (TTQ) via long-range electron transfer. To identify alternative substrates for MauG, docking models 10 tryptophan-like compounds were constructed using Autodock Vina. These demonstrated spontaneous binding preTTQ site with hydroxy...