De novo Designing of the Antimicrobial Peptide as a Curative Agent for Methicillin-Resistant Staphylococcus aureus through a Computational Approach.

Background: The emergence of resistance to multiple drugs has posed a multitude of difficulties that demand immediate attention and solutions. Multiple drug resistance arises from the accumulation of numerous genes within a single cell, each conferring resistance to a specific drug, and from the heightened expression of genes responsible for multidrug efflux pumps. These pumps effectively expel a diverse array of drugs from the cell.

Computational Study of Antimicrobial Peptides for Promising Therapeutic Applications Against Methicillin-resistant Staphylococcus Aureus.

Background: Methicillin-resistant Staphylococcus aureus (MRSA) is a causative agent for multiple drug-resistant diseases and is a prime health concern. Currently, antibiotics like vancomycin, daptomycin, fluoroquinolones, linezolid, fifth-generation cephalosporin and others are available in the market for the treatment of MRSA infection.

Methods: With the increasing prevalence of drug-resistant cases, researchers are actively investigating alternative strategies to combat MRSA, including the exploration of peptide therapeutics.

Anti-microbial Peptides against Methicillin-resistant : Promising Therapeutics.

Background: Multidrug-resistant (MDR) methicillin-resistant Staphylococcus aureus (MRSA) has become a prime health concern globally. These bacteria are found in hospital areas where they are regularly dealing with antibiotics. This brings many possibilities for its mutation, so drug resistance occurs.

QSAR analyses of organophosphates for insecticidal activity and its in-silico validation using molecular docking study.

The present work was carried out to design and develop novel QSAR models using 2D-QSAR and 3D-QSAR with CoMFA methodology for prediction of insecticidal activity of organophosphate (OP) molecules. The models were validated on an entirely different external dataset of in-house generated combinatorial library of OPs, by completely different computational approach of molecular docking against the target AChE protein of Musca domestica. The dock scores were observed to be in good correlation with 2D-QSAR and 3D-QSAR with CoMFA predicted activities and had the correlation coefficients (r(2)) of -0.