Current Computer - Aided Drug Design - Volume 18, Issue 1, 2022

Background: Many techniques to design chemical libraries for screening have been put forward over time. General use libraries are still important when screening against novel targets, and their design has relied on the use of molecular descriptors. In contrast, chemotype or scaffold analysis has been used less often. Objective: We describe a simple method to assess chemical diversity based on counts of the chemotypes that Read More

Background: Diabetes mellitus is a chronic metabolic disorder, characterized by hyperglycemia over a prolonged period, disturbance of fat, protein, and carbohydrate metabolism, resulting from defective insulin secretion, insulin action or both. Dipeptidyl peptidase-IV (DPP-IV) inhibitors are relatively a new class of oral hypoglycemic agents that reduce the deterioration of gutderived endogenous incretin hormones secreted i Read More

Introduction: The outburst of the novel coronavirus COVID-19, at the end of December 2019 has turned into a pandemic, risking many human lives. The causal agent being SARS-CoV-2, a member of the long-known Coronaviridae family, is a positive-sense single-stranded enveloped virus and closely related to SARS-CoV. It has become the need of the hour to understand the pathophysiology of this disease, so that drugs, vaccin Read More

Aim: This study aimed at screening and development of TG2 inhibitors as anti lung cancer agent. Background: Transglutaminase 2 (TG2) is multifunctional and ubiquitously expressed protein from the transglutaminase family. It takes part in various cellular processes and plays an important role in the pathogenesis of autoimmune, neurodegerative diseases, and also cancer. Objective: The proposed study focused o Read More

Background: Pyrrole compounds having a heterocyclic structure are the most researched and biological activities such as antioxidant and anticancer activities. Objective: Herein is a first effort to study the significance of heterocyclic compounds to include pyrrole and triazolidine-3,5-dion moiety, on the pharmacokinetic, antioxidant activity and cytotoxic activity on MCF-7 and MCF-12A cell lines. Method: The molecular Read More

Background: The prediction of drug-protein interaction (DPI) plays an important role in drug discovery and repositioning. Unfortunately, traditional experimental validation of DPIs is expensive and time-consuming. Therefore, it is necessary to develop in silico methods for the identification of potential DPIs. Methods: In this work, the identification of DPIs was performed by the generated recommendation of the unexplored inte Read More

Background: The discovery of therapeutic anticancer agents based on natural products is one of the current research focuses. Network pharmacology will broaden our understanding of drug actions by bioinformatics analysis. Objective: To explore the potential and provide scientific evidence for methylaervine as a lead compound against cervical carcinoma. Methods: Methylaervine was synthesized, and its activity ag Read More