EXPLORING DESCRIPTOR COMBINATION BY CHEMOMETRIC APPROACH TO DEVELOP NEWER MOLECULES ACTIVE THROUGH CORTICOSTEROID BINDING GLOBULIN RECEPTOR
Supriyo Saha, Vimal Constance, LuvKush, Versha Percha
Sardar Bhagwan Singh Post Graduate Institute of Biomedical Sciences and Research, Balawala, Dehradun, India.
Keywords: Corticosteroid binding globulin receptor, PADEL, Stepwise regression, FA-MLR, Golbraikh and Tropsha acceptable model, Euclidean and Mahalanobis Distance.
Quantative Structure Activity Relationship analysis was performed using 30 various steroidal moieties with their IC50 value. The QSAR model was pIC50 = -0.01499 (+/-0.00582) +0.02256 (+/-0.00794) GATS5e -0.02574 (+/-0.00344) RDF120v -0.61334 (+/-0.00342) Ds with statistical information: SEE: 0.00581, r^2: 0.99977r^2 adjusted: 0.99973, F: 24389.67031 (DF: 3, 17). This model proposes that by expanding the Sanderson electro negativities and by diminishing the Radial dispersion capacity - 120/ weighted by relative van der Waals volumes and aggregate availability record/ weighted by relative I-state esteem it make a positive reaction. The outcomes from Golbraikh and Tropsha acceptable model was diagrammatized at Table: 6 which represent that Q^2: 0.99928, r^2: 0.99979, |r0^2-r'0^2|:0.0, k: 0.97936, [(r^2-r0^2)/r^2]:0.00004, k': 1.02084, [(r^2-'0^2)/r^2]: 0.00004 which also shown that the predictability of the model is quite high. Applicability domain was identified by Euclidean and Mahalanobis Distance Method. All the points were merely overlapped with observed and predicted IC50 value. So this developed QSAR model may work as a navigator for the prediction of newer generation steroidal molecule active through corticosteroid binding globulin receptor pathway.
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