170 research outputs found
Pseudorotaxanes of Cyclodextrin and Diglycidyl Ether of Bisphenol A as Precursors of New Intramolecularly Reinforced Epoxy-based Thermosets
3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis
Mycobacterium tuberculosis, the pathogen responsible for tuberculosis, uses various strategies to survive in a variety of
host lesions. The re-emergence of multi-drug-resistant strains of M. tuberculosis underlines the necessity to discover new
molecules. Inhibitors of aryl acid adenylating enzyme, MbtA, involved in siderophore biosynthesis in M. tuberculosis,
are being explored as potential anti tubercular agents. In this study, we have used 3D-QSAR models and shape based
virtual screening to identify novel MbtA inhibitors. 3D-QSAR studies were carried out on nucleoside bisubstrate derivatives.
Both Comparative Molecular Field Analysis (r2 = .944 and r2
pred = .938) and Comparative Molecular Similarity
Indices Analysis (r2 = .892 and r2
pred = .842) models, developed using Gasteiger charges with all fields, predicted
efficiently. A total of 13 hits were identified as novel prospective inhibitors for MbtA by utilizing an insilico workflow.
Out of 13 hits, five top ranked hits were used for further molecular dynamics studies to gain more insights about the
stability of the complexes
Characterization of catalytic activity and structure of selenocysteine-containing hGSTZ1c-1c based on site-directed mutagenesis and computational analysis
Interaction of meropenem with ‘N’ and ‘B’ isoforms of human serum albumin: a spectroscopic and molecular docking study
Improving GPX activity of selenium-containing human single-chain Fv antibody by site-directed mutation based on the structural analysis
Identification of potential isoform-selective histone deacetylase inhibitors for cancer therapy: a combined approach of structure-based virtual screening, ADMET prediction and molecular dynamics simulation assay
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