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Electron Topological Method of the Non Nucleoside HIV 1 RT Inhibitors Study Structure Activity Relationships    
Yazarlar (3)
Prof. Dr. Fatma KANDEMİRLİ Prof. Dr. Fatma KANDEMİRLİ
Kocaeli Üniversitesi, Türkiye
Vasyl Kovalishyn
Kocaeli Üniversitesi, Türkiye
Giray Kandemirli Sedat
Devamını Göster
Özet
Structure activity relationships for a series of TIBO (4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-j,k][1,4] benzodiazepin-2(1H)-one) derivatives, which significantly inhibit HIV-1 replication are analyzed by the Electron-Topological Method (ETM) and Artificial Neural Networks (ANNs). Activities of the TIBO series including 91 compounds are given as IC(50). Conformational analysis and quantum-chemical calculations are carried out for each TIBO derivatives, and then molecular fragments being specific for active compounds and non-active compounds are revealed by using ETM. In this study, we used optimized geometry data and electronic characteristics to form Electron-Topological Matrices of Contiguity (ETMCs) for all compounds in the series of TIBO derivatives. Effective charges on atoms are taken as diagonal elements, bond characteristics and optimized distances represent non-diagonal elements. To obtain the algorithmic base for the activity prediction, ANNs were used after the ETM (the so-called combined ETM-ANN method). As the result, 6 pharmacophores and anti-pharmacophores were chosen as the most important ones. The statistical coefficients calculated by the proposed algorithm were q(2)=0.82, for training set and q(2)= 0.72, for external test set respectively Thus, the found results showed that ETM-ANNs approach is a good convenient tool for QSAR studies.
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı CURRENT HIV RESEARCH
Dergi ISSN 1570-162X Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 05-2007
Cilt No 5
Sayı 5
Sayfalar 449 / 458
Doi Numarası 10.2174/157016207781662416
Makale Linki http://www.eurekaselect.com/openurl/content.php?genre=article&issn=1570-162X&volume=5&issue=5&spage=449