In the present work, QSAR (Quantitative StructureActivity Relationship) models for γ-secretase inhibitory activity of two series of sulphonamides were developed as per the OECD guidelines. The newly developed multiple QSAR models are easy to interpret and have been successful in identification of many molecular descriptors, which could be highly useful for future use of these models by QSAR experts. The multiple QSAR models satisfy threshold values for many statistical parameters such as R2 = 0.82 to 0.85, Q2 = 0.76 to 0.84, etc. thereby assuring good external predictive ability of the models. The multiple QSAR and pharmacophoric models successfully identified that the substituted-benzenesulfonamide moiety, presence of H-bond acceptor, bond distance and some other pharmacophoric features that govern the activity of sulphonamides analogs. The results could be very useful to synthetic/medicinal chemists for future modifications of selected sulphonamides as drug candidates.

Multiple quantitative structure-activity relationships (QSARs) analysis for γ-secretase inhibitors

2019 Spring National Meeting

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