QSAR studies for the analgesic activity of heterocycles derivatives
Автор:Shefali Arora Год: 2012 Издание:LAP Lambert Academic Publishing Страниц: 72 ISBN: 9783659112669 Modification of the structure of a known drug is one way to develop new drugs. For this purpose, we have optimized the pyrimidobenzimidazole derivatives using molecular modeling studies. QSAR analysis has been carried out on a series of pyrimidobenzimidazole derivatives using the physicochemical parameter and molecular descriptors. The database was subjected to QSAR studies using Chemsketch software version 10.0 and all the parameter & descriptors were calculated using TSAR 3D version 3.3 for windows. The regression analysis has shown that SFI (Shape flexibility index), R (Randic index), B (Balaban index) and W (Wiener index) in combination with atom indices TA (Total atom), THA (Total hetero atom) HD (H-donar) and HA (H- acceptor) gives significant improvement in the statistics. On the basis of MLR analysis the possible position and substituent on the lead molecule have been predicted for the good analgesic activity. The output of present research work is very interesting, the result...
