Current Computer - Aided Drug Design - Volume 18, Issue 5, 2022

Background & Objective: Candida albicans (C.-P. Robin) Berkhout, the pathogenic yeasts’ ability to transform from yeast to hyphal forms in the bloodstream is essential during systemic infections. Among the several virulence factors studied, secreted aspartic proteinases (SAPs) involved in hyphal penetration are targets of putative hyphal inhibitors. Upregulation of SAP6 gene, (two-to 31- fold high) during budded to hyphal tr Read More

Background: The COVID-19 pandemic emerged at the end of 2019 in China and spread rapidly all over the world. Scientists strive to find virus-specific antivirals against COVID-19 disease. This study aimed to assess some flavolignans as potential SARS-CoV-2 main protease (SARS-CoV-2 Mpro) inhibitors using molecular docking study, molecular dynamic simulations, and ADME analysis. Methods: The detailed interactions b Read More

Background: The screening of effective ingredients is the bridge between the research of efficacy and the mechanism of traditional Chinese medicine. Although promising virtual screening has emerged as an attractive alternative, an ideal strategy is still urgently required due to the characteristics of multi-ingredients and multi-targets of traditional Chinese medicine. Objective: The aim of the study was to develop a Read More

Background: Cyclin-dependent Kinase 9 as one of the serine/threonine protein kinases has become an important target for the treatment of cancer especially driven by transcriptional dysregulation. Objective: This thesis was conducted to elucidate the structure-activity relationship and interaction mode of coumarin compounds acting on CDK9. Methods: Three-dimensional quantitative structure-activity relationship (3D- Read More

Background: Carbonic anhydrases (CAs, EC 4.2.1.1) are metalloenzymes that contain zinc ions on the active side and convert carbon dioxide to bicarbonate in metabolism. Human CA-I and CA-II, which are the most abundant CA isozymes in erythrocytes, have been therapeutic targets in the treatment of glaucoma, hypertension, ulcer, osteoporosis, and, neurological disorders. Benzohydrazides are biologically active compoun Read More

Background: Dermatofibrosarcoma protuberans (DFSP) is a rare mesenchymal tumor that is primarily treated with surgery. Targeted therapy is a promising approach to help reduce the high rate of recurrence. This study aims to identify the potential target genes and explore the candidate drugs acting on them effectively with computational methods. Methods: Identification of genes associated with DFSP was conducted usin Read More