CP-MLR Directed QSAR Rationales for the 1-aryl Sulfonyl Tryptamines as 5-HT6 Receptor Ligands: An Advanced Study

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CP-MLR Directed QSAR Rationales for the 1-aryl Sulfonyl Tryptamines as 5-HT6 Receptor Ligands: An Advanced Study

July 3, 2021 Pharmaceutical 0

Using Dragon descriptors, a QSAR study was conducted to rationalize the 5-HT6 receptor binding affinities of the 1-aryl sulfonyl tryptamine derivatives. To improve binding affinity, a higher value of molecular symmetry and topology accounting Randic shape index descriptor PW4 (path/walk 4) would be preferable. The presence of more bromine atoms (descriptor nBR) and such structural fragments as a hydrogen atom attached to sp3 hybridized carbon with no hetero atom rather than one hetero atom attached to the next carbon atom (descriptors H-046 and H-052) will be beneficial to the activity. The use of atomic properties to explain binding affinity is obvious. from the associations of polarizability to Moran autocorrelation path length 7 (MATS7p), masses to Burden matrix eigenvalues n.2 and 7 (BELm2 and BEHm7), Sanderson electronegativity to highest eigenvalue n.2 Burden matrix (BEHe2), van der Waals volume to Geary autocorrelation path length 8 (GATS8v), and charge content in terms of topological and mean topological charge indices (GGI3 and JGI2). The PLS analysis confirmed the dominance of the information content of the descriptors that emerged in CP-MLR models. The derived QSAR models and descriptors shared by these models revealed that the tryptamine moiety substituents have enough room for further modification. The current study has provided structure–activity relationships of tryptamine derivatives’ binding affinities to the 5-HT6 receptor in terms of structural requirements.

Author (s) Details

Dr. Manju Choudhary
Department of Chemistry, Government PG College, Bundi-323 001, Rajasthan, India.

Dr. Shreekant Deshpande
Analytical Chemistry Division, Eutech Scientific Services Inc, Highland Park, NJ 08904, USA.

Dr. Brij Kishore Sharma
Department of Chemistry, Government PG College, Bundi-323 001, Rajasthan, India

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