By Dimitra Hadjipavlou-Litina (auth.), Satya Prakash Gupta (eds.)
D. Hadjipavlou-Litina: QSAR and Molecular Modeling experiences of issue Xa and Thrombin Inhibitors.-
S. Hannongbua: Structural details and Drug-Enzyme interplay of the Non-Nucleoside opposite Transcriptase Inhibitors in keeping with Computational Chemistry Approaches.-
M. Vracko: QSAR procedure in examine of Mutagenicity of fragrant and Heteroaromatic Amines.-
C.-G. Zhan: Modeling response Mechanism of Cocaine Hydrolysis and Rational Drug layout for healing therapy of Cocaine Abuse.-
Y.S. Prabhakar, V.R. Solomon, M.K. Gupta, S.B. Katti: QSAR stories on Thiazolidines: A Biologically Privileged Scaffold.-
S.P. Gupta: QSAR reviews on Calcium Channel Blockers
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Additional resources for QSAR and Molecular Modeling Studies in Heterocyclic Drugs II
For this series of compounds, the correlation obtained 42 D. Hadjipavlou-Litina Scheme 25 was as shown by Eq. 41. 467 (41) is assigned to take a value of 1 when the conﬁguration is S at the carbon atom marked with an asterisk [∗ ]. It seems that the S conﬁguration is the best in relation to the in vitro activity. 377 A parabolic approach correlating the biological response with the overall lipophilicity is again the best correlation. The indicator I∗ S continues to be important. Dibasic Benzo[b]Thiophene Derivatives A number of recent approaches to the discovery of orally active thrombin inhibitors have their origins in the tripeptide sequence D – Phe – Pro – Arg.
The indicator variable I-IM takes value of 1 for the compounds that contain an an imidazole ring in the core. The indicator variable I-NCORE refers to the presence of an N-substituted core. However, while the former indicates a negative effect of imidazole ring, the latter indicates a positive effect of N-substituted core. No parameterization has been done for the presence of another heterocyclic ring. Scheme 7 Non-Amidine 1,2-Benzamidobenzene Derivatives Masters and his group  reported inhibitors of FXa in which they used selected hydrophobic groups for occupying both the S1 and S4 binding domains of the enzyme.
Ellis and co-workers  have reported their effort on synthesizing a series of bisbenzamidine isoxazoline derivatives and a series of monobasic substituted biaryl isoxazoline derivatives (9–12). For these compounds, Eq. 9 was derived . In Eq. 807 (9) 1/0 for the presence and absence of a pyridyl ring in the molecule, and IRTETR was an indicator variable for the existence of a tetrazolyl ring in the molecule. The presence of the pyridyl and the tetrazolyl rings accounted for a positive effect.