Current Computer - Aided Drug Design - Volume 12, Issue 2, 2016

Background: The recent epidemic of Zika virus infections in South and Latin America have raised serious concern on its ramifications for the population in the Americas and spread of the virus worldwide. The Zika virus disease is a relatively new phenomenon for which sufficient and comprehensive data and investigative reports have not been available to date. Objective: To carry out a bioinformatics study of the avail Read More

The coronavirus Nucleocapsid (N) plays an important role in the virus structure, the replication, and the transcription of CoV. This protein, which has a helix and flexible structure, and is capable of binding on to the viral genomic RNA, is a non-structural protein (nsp3). Many studies suggest that the N protein interaction with nsp3 plays a critical role in the virus replication early in infection. Therefore, it is necessary to know the de Read More

Background: Mutant actins D157E and R183A-D184A are reported to resist the anticancer drug Latrunculin A (LAT); though identified, the mechanism of resistance is not clearly understood. Objective: To design better molecules that can overcome the resistance caused by mutations it is important to define precise pharmacophoric regions in LAT based on the mechanism of resistance on the mutant actin –LAT interactio Read More

Background: Methicillin-resistant Staphylococcus aureus (MRSA) has been a global public health problem because MRSA infection often leads to poor clinical outcomes. Currently, the search for an effective candidate has been ongoing. Rhodomyrtone, a natural compound, has been exhibited strong anti-MRSA activity comparable to that of vancomycin, a drug of choice for MRSA treatment. An important procedure to develop t Read More

Background: Quantitative structure-activity relationship (QSAR) models can be used as a predictive tool for virtual screening of chemical libraries to identify novel drug candidates. The aims of this paper were to report the results of a study performed for descriptor selection, QSAR model development, and virtual screening for identifying novel HIV-1 integrase inhibitor drug candidates. Methods: First, three evolutionary alg Read More

Background: The influenza A virus M2 proton channel plays a critical role in its life cycle. However, known M2 inhibitors have lost their clinical efficacy due to the spread of resistant mutant channels. Thus, the search for broad-spectrum M2 channel inhibitors is of great importance. Objective: The goal of the present work was to develop a general approach supporting the design of ligands interacting with multiple lab Read More

Background: Diabetes is a metabolic disorder that requires multiple therapeutic approaches. The pancreas loses its functionality to properly produce the insulin hormone in patients with diabetes mellitus. In 2012, more than one million people worldwide died as a result of diabetes, which was the eighth leading cause of death. Objective: Most drugs currently available and approved by the U.S. Food and Drug Administration Read More