objective(s): a fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. artificial neural networks (anns) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. we proposed a structure that obtains binding energy using physicochemical molecular descriptions of the se...

Virtual screening by molecular docking has become a widely used approach to lead discovery in the pharmaceutical industry when a high-resolution structure of the biological target of interest is available. The performance of three widely used docking programs (Glide, GOLD, and DOCK) for virtual database screening is studied when they are applied to the same protein target and ligand set. Compar...

Recognition of pathogen-associated carbohydrates by a broad range of carbohydrate-binding proteins is central to both adaptive and innate immunity. A large functionally diverse group of mammalian carbohydrate-binding proteins are lectins, which often display calcium-dependent carbohydrate interactions mediated by one or more carbohydrate recognition domains. We report here the application of mo...

In this study, physicochemical properties of 49 compounds extracted from anti-inflammatory sponge species with the aim of ADMET test and Lipinski rule of five have been determined. Fourteen compounds, which showed best results, were subjected to molecular docking studies with IL-17. Among these compounds, Four compounds with low binding energy were obtained. These compounds, namely, frondosins ...

Tiagabine (Gabitril) is a selective inhibitor of the human gamma-aminobutyric acid (GABA) transporter 1 (hGAT-1), a transport protein belonging to the family of neurotransmitter-sodium-symporters (NSS). It is a marketed drug, used for treatment of epilepsy. However, the molecular basis of protein-ligand interaction remains obscure due to the lack of a 3D structure of the target protein. In orde...

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 expression of heat shock protein 27 (Hsp27) as a chaperone protein, is increased in response to various stress stimuli such as anticancer chemotherapy. This phenomenon can lead to survive of the cells and causes drug resistance. In this study, a series of methanesulfonamide derivatives as dual Hsp27 and tubulin inhibitors in the treatment of cancer were applied to quantitative structure–act...

Emmanuel Israel Edache1,2*, Adamu Uzairu2, Paul Andrew Mamza2 and Gideon Shallangwa2 Author Affiliations 1Department of Pure Applied Chemistry, University Maiduguri, Borno State, Nigeria 2Department Ahmadu Bello University, Zaria, Received: May 25, 2021 | Published: June 23, Corresponding author: Edache, Department DOI: 10.26717/BJSTR.2021.36.005895