CP-MLR Directed QSAR Rationales for the 1-aryl Sulfonyl Tryptamines as 5-HT6 Receptor Ligands
Journal Title: Journal of Pharmaceutical Research International - Year 2015, Vol 8, Issue 3
Abstract
A QSAR study has been carried out to rationalize the 5-HT6 receptor binding affinities of the 1-aryl sulfonyl tryptamine derivatives using Dragon descriptors. A higher value of molecular symmetry and topology accounting Randic shape index descriptor PW4 (path/walk 4) would be favorable to improve the binding affinity. Presence of more number of bromine atoms (descriptor nBR) and presence of such structural fragment in which a hydrogen atom attached to sp3 hybridized carbon with no hetero atom rather than one hetero atom attached to next carbon atom (descriptors H-046 and H-052) will be supportive to the activity. The prevalence of atomic properties to explain the binding affinity is evident from the associations of polarizability to the path length 7 of Moran autocorrelation (MATS7p), masses to eigenvalues n.2 and 7 of Burden m atrix (BELm2 and BEHm7), Sanderson electronegativity to highest eigenvalue n.2 Burden matrix (BEHe2) and van der Waals volume to path length 8 of Geary autocorrelation (GATS8v) and charge content in terms of topological and mean topological charge indices (GGI3 and JGI2). The dominance of the information content of the descriptors, emerged in CP-MLR models, has also confirmed by the PLS analysis. The derived QSAR models and descriptors shared in these models revealed that the substituents of tryptamine moiety have sufficient scope for further modification.
Authors and Affiliations
Manju Choudhary, Shreekant Deshpande, Brij Kishore Sharma
Keywords
Related Articles
- EP ID EP344438
- DOI 10.9734/BJPR/2015/18732
- Views 80
- Downloads 0
Assessment of Anti-atopic Dermatitis Activity of Oroxylum indicum Extract Incorporated Cream
Aims: The search for plant-based treatments against atopic dermatitis (AD), a relapsing dermatological condition with high prevalence in tropical regions, has always been attracting special attention. Among many folk rem...
Anti-inflammatory, Antiarthritic and Antinociceptive Activities of 3,5-Disubstituted Thiazolidine Derivatives
Aims: The aim of this study was to investigate the anti-inflammatory, antiarthritic and antinociceptive effects of two thiazolidinedione derivatives: 3-(2-bromo-benzyl)-5-(4-methylsufonyl-benzylidene)-thiazolidine-2,4-di...
Primary Unresponsiveness to Pioglitazone is not Related to PPAR-ϒ and Its Co-activator Gene Exon SNP Markers
The objective of this prospective observational study was to assess inter-individual variations in lipid and glycemic response to pioglitazone (30 mg OD) and their predictors in newly diagnosed T2DM patients. Out of 104...
Impact of Highly Active Antiretroviral Therapy (HAART) on Organs of HIV Infected Children in Abia State, Nigeria
Aim: The aim of the study is to detect effect of zidovudine + lamivudine+nevirapine (AZT+3TC+NVP) on liver and kidney. Study Design: Sixty-four children age 0 to 5 years attending FMC Umuahia were enrolled for the study...
Cardioprotective Effect of Tanopati against Doxorubicin-induced Myocardial Toxicity in Wistar Rats
Aim: The objective of this study was to determine the preventive role of Tanopati against doxorubicin induced myocardial toxicity in rats. Study Design: Randomized experimental controlled study. Place and Duration of St...