caa a22 4500 445878487 CHVBK 20180317145534.0 cr unu---uuuuu 170323e20110201xx s 000 0 eng 10.1007/s11030-009-9220-2 doi (NATIONALLICENCE)springer-10.1007/s11030-009-9220-2 CP-MLR/PLS directed QSAR study on apical sodium-codependent bile acid transporter inhibition activity of benzothiepines [Elektronische Daten] [Brij Sharma, Prithvi Singh, Pradeep Pilania, Kirti Sarbhai, Yenamandra Prabhakar] The apical sodium-codependent bile acid transporter (ASBT) inhibition activity of benzothiepine derivatives have been analyzed based on topological and molecular features. Analysis of the structural features in conjunction with the biological endpoints in Combinatorial Protocol in Multiple Linear Regression (CP-MLR) led to the identification of 21 descriptors for modeling the activity. The study clearly suggested that the role of Randic shape index (path/walk ratio 3) and topological charges of 2-, 5-, and 6-orders to optimize the ASBT inhibitory activity of titled compounds. The influence of atomic van der Waals volumes, masses, Sanderson electronegativities, and polarizabilities are indicated via different lags of Moran and Geary autocorrelations. Presence of tertiary aromatic amine functionality in molecular structure has also shown its relevance in rationalizing the biological actions of benzothiepines. The PLS analysis has confirmed the dominance of information content of CP-MLR identified descriptors for modeling the activity when compared to those of the leftover ones. Springer Science+Business Media B.V., 2010 Benzothiepines nationallicence Apical sodium-codependent bile acid transporter (ASBT) inhibitors nationallicence Dragon descriptors nationallicence Combinatorial protocol in multiple linear regression nationallicence QSAR nationallicence Sharma Brij Department of Chemistry, S. K. Government College, 332001, Sikar, India aut Singh Prithvi Department of Chemistry, S. K. Government College, 332001, Sikar, India aut Pilania Pradeep Department of Chemistry, S. K. Government College, 332001, Sikar, India aut Sarbhai Kirti Department of Chemistry, S. K. Government College, 332001, Sikar, India aut Prabhakar Yenamandra Medicinal and Process Chemistry Division, Central Drug Research Institute, 226001, Lucknow, India aut Molecular Diversity Springer Netherlands 15/1(2011-02-01), 135-147 1381-1991 15:1<135 2011 15 11030 https://doi.org/10.1007/s11030-009-9220-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11030-009-9220-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Sharma Brij Department of Chemistry, S. K. Government College, 332001, Sikar, India aut NATIONALLICENCE 700 1- Singh Prithvi Department of Chemistry, S. K. Government College, 332001, Sikar, India aut NATIONALLICENCE 700 1- Pilania Pradeep Department of Chemistry, S. K. Government College, 332001, Sikar, India aut NATIONALLICENCE 700 1- Sarbhai Kirti Department of Chemistry, S. K. Government College, 332001, Sikar, India aut NATIONALLICENCE 700 1- Prabhakar Yenamandra Medicinal and Process Chemistry Division, Central Drug Research Institute, 226001, Lucknow, India aut NATIONALLICENCE 773 0- Molecular Diversity Springer Netherlands 15/1(2011-02-01), 135-147 1381-1991 15:1<135 2011 15 11030 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer