Current Computer - Aided Drug Design - Volume 12, Issue 3, 2016

Background: Synthesis of organic compounds with specific biological activity or physicochemical characteristics needs a thorough analysis of the enumerable data set obtained from literature. Quantitative structure property/activity relationships have made it simple by predicting the structure of the compound with any optimized activity. For that there is a paramount data set of molecular descriptors (MD). This review is a surve Read More

Background: Chlamydia pneumoniae (C. pneumoniae) is a pathogen associated with respiratory tract infection of humans and its viable presence in atherosclerotic plaques is also assumed to play significant function in cardiac diseases. Unavailability of effective antimicrobial drugs has implicated the urgent need of some more disease associated vaccines that may provide relief efficiently. Thus, present study has been undertaken Read More

A large number of alignment–free techniques of graphical representation and numerical characterization (GRANCH) of bio-molecular sequences have been proposed in the recent past years, but the relative efficacy of these methods in determining the degree of similarities and dissimilarities of such sequences have not been ascertained. Objective: Our objective is to make an assessment of the relative efficacy of these metho Read More

Background: Epidermal Growth Factor Receptor tyrosine kinase (EGFR) is an important anticancer drug target. Series of pyridopyrimidine analogs have been reported as EGFR inhibitors and they inhibit by binding to the ATP binding pocket of the tyrosine kinase domain. Objective: To identify key properties of pyridopyrimidine analogs involved in the inhibition of the EGFR protein tyrosine kinase by developing 2D QSAR model. Meth Read More

Background: The endogeneous antioxidant mechanism often fails to combat the huge free radical overload necessitating external antioxidant supplementation. Thus identification and definite structural manipulation of the naturally available antioxidant derivatives using in silico methodology help to design new moieties with improved therapeutic potential. Objective: The present work has been performed with th Read More