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Insight into the Effect of Inhibitor Resistant S130G Mutant on Physico-Chemical Properties of SHV Type Beta-Lactamase: A Molecular Dynamics Study
TLDR
Molecular docking indicates that S130G mutation decreases the binding affinity of all the three inhibitors in clinical practice, and results clearly suggest notable loss in the stability of S 130G mutant that may further lead to decrease in substrate specificity of SHV.
AMDD: Antimicrobial Drug Database
Molecular interaction of acetylcholinesterase with carnosic acid derivatives: a neuroinformatics study.
TLDR
In silico approach, carnosic acid derivatives having the potential of being a possible drug candidate against AChE are identified and the best candidates were selected on the basis of the results of different scoring functions.
Molecular docking analysis of new generation cephalosporins interactions with recently known SHV-variants
TLDR
An amino acid residues crucial to ‘SHV-Cephalosporins’ interactions are found crucial to the correct positioning of drugs within the binding site of SHV enzymes and this information will be useful in designing effective and versatile drug candidates.
A neuroinformatics study describing molecular interaction of Cisplatin with acetylcholinesterase: a plausible cause for anticancer drug induced neurotoxicity.
TLDR
Molecular interactions between human brain acetylcholinesterase (AChE) and the well-known anti-neoplastic drug, Cisplatin are described and information may aid in the design of versatile AChE-inhibitors, and is expected to aid in safe clinical use of CisPlatin.
Antioxidant and α-Amylase Inhibitory Property of Phyllanthus virgatus L.: An In Vitro and Molecular Interaction Study
TLDR
These results provide substantial basis for the future use of P. virgatus methanol extract and its bioactive compound in in vivo system for the treatment and management of diabetes as well as in the related condition of oxidative stress.
Inhibitory Effect of Metformin and Pyridoxamine in the Formation of Early, Intermediate and Advanced Glycation End-Products
TLDR
The inhibition in the formation of glycation reaction reveals that Pyridoxamine is a better antiglycating agent than Metformin at all stages of the glycation (early, intermediate and late stages).
Implication of Caspase-3 as a Common Therapeutic Target for Multineurodegenerative Disorders and Its Inhibition Using Nonpeptidyl Natural Compounds
TLDR
Nonpeptidyl inhibitor of caspase-3 identified in the present study expeditiously mimic the inhibitory action of the previously identified peptidyl inhibitors.
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