Current Computer - Aided Drug Design - Volume 17, Issue 6, 2021

Background: This study is one of the dynamics molecular docking that presents the interactions between a molecular model of the mixture of humic acid structure and 18 aristolochic acid structures, from the PubChem database in a water box that simulates the environment reactions. Objective: The major objective was to identify what happens in this procedure (LD/MM+) with the coupled species. Methods: LD/MM+ SI Read More

Introduction: Quantitative structure-property relationships (QSPRs) models have been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been used on 91 alkenes to develop a robust model for the prediction of enthalpy of vaporization under standard condition (ΔH°vap/kJ.mol-1) and at normal temperature of boiling points (T˚bp /K) Read More

Introduction: Mycobacterium tuberculosis has instigated a serious challenge toward the effective treatment of tuberculosis. The reoccurrence of the resistant strains of the disease to accessible drugs/medications has mandate for the development of more effective anti-tubercular agents with efficient activities. Time expended and costs in discovering and synthesizing new hypothetical drugs with improved biological activity hav Read More

Background: Human mitotic kinesins play a crucial role in mitotic cell division. Targeting the spindle separation phase of mitosis has gained much attention pharmaceutically in cancer chemotherapy. Spindle segregation is carried out mainly by Eg5 kinesin, and currently, it has many inhibitors in different phases of clinical trials. All the current drug candidates bind un-competitively with ATP/ADP at allosteric site 1 (formed by loo Read More

Background: Tuberculosis is a chronic infectious disease that affects one-third of the global population. The emergence of Multi-resistant (MDR) strains and high susceptibility of human immunodeficiency virus (HIV) infected persons to the disease forced to develop novel antituberculosis agents and preferably have a novel mechanism of action as to avoid cross-resistant with other agents. A literature survey indicated that Read More

Background: Quantitative Structure Activity Relationship (QSAR) methods based on machine learning play a vital role in predicting biological effect. Objective: Considering the characteristics of the binding interface between ligands and the inhibitory neurotransmitter Gamma-Aminobutyric Acid A(GABAA) receptor, we built a QSAR model of ligands that bind to the human GABAA receptor. Methods: After feature selection with Me Read More

Introduction: Breast cancer is one of the leading causes of death of women every year. Estrogen receptor alpha (ER- α) is an important pathway that is responsible for the development of breast cancer. Tamoxifen is the most commonly used drug to treat breast cancer. But the main drawback of using this drug is that it increases the risk of uterine cancer, stroke, and pulmonary embolism. Methods: In this research, th Read More

Background: The widespread hazardous issue of antibiotics resistance can be overcome by the development of target based potent antibacterial agents. Filamentous temperature-sensitive mutant Z (FtsZ), a simpler structural prokaryotic homolog of eukaryotic cytoskeletal tubulin, was considered as a competent target in antibacterial drug discovery. Objective: The purpose of the present work is to evaluate the antitube Read More

Background: Drugs incorporating heterocyclic chemical skeletons possess a plethora of therapeutic activities such as anticancer, antimicrobial, antihypertensive, and antipsychiatric effects. It is becoming routine, nowadays, to use cheminformatics and bioinformatics methods to elucidate the mechanism(s) of action of such drugs. Objective: This study aimed to probe the activity of a recently published series of N1- (anthra Read More

Background: Licorice is widely used as a hepatoprotective herb for thousands of years in Traditional Chinese Medicine, and its main chemical constituent glycyrrhizin (GL) is used as a treatment for chronic hepatitis in Japan for over 20 years. 18β-Glycyrrhetinic acid (GA) is the main active metabolite of GL. Objective: Series of GA derivatives were designed and synthesized, and their anti-HCV activities were screened to inve Read More

Background: In recent years, the discovery and development of new drugs play a critical role in cancer therapy. Objective: In this study, the effect of MPAEA and p-acetamide on cellular toxicity and on silico in HeLa cancer cells have been investigated. Methods: In this study, 2-choloro-N-(4-methoxyphenyl)acetamide (p-acetamide) and 2-(4- methoxyphenylamino)-2-oxoethyl acrylate (MPAEA) have been synthesized and char Read More