In silico accounting of novel pyridazine analogues as h-PTP 1B inhibitors: pharmacophore modelling, atom-based 3D QSAR and docking studies

Preparation and evaluation of antidiabetic activity of mangiferin-loaded solid lipid nanoparticles

“…In this step bond order assignment, addition of polar hydrogens, addition of formal charges on metal ion, prediction of ionization state, tautomeric states, and finally restrained minimization of the entire protein was carried out. Receptor grid was generated by placing a cubical shaped grid keeping the co-crystallized ligand as the centroid ( Mahapatra et al, 2014 ).…”

“…To stop the reaction, 80 μL of a 0.2 M sodium carbonate solution was utilized, and the resulting solution was analyzed spectroscopy at 405 nm. Acarbose served as the positive control in this assay ( Mahapatra et al, 2014 , Schrödinger., 2021 , Friesner et al, 2004 ). Later the % inhibition was estimated by the below-mentioned equation (6) .…”

Pharmacophore model prediction, 3D-QSAR and molecular docking studies on vinyl sulfones targeting Nrf2-mediated gene transcription intended for anti-Parkinson drug design

“…The model was tested for its predictive power against decoy test set compounds and examined by regression analysis derived parameters like survival score, cross-validated correlation coefficient ( ), correlation coefficient of multiple determination (R 2 ), Pearson-R coefficient and F distribution values. All the statistical analysis of predicted with actual activity correlation was performed by the default hypotheses scoring (Mahapatra, Kumar, Malla, & Kumar, 2014).…”