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Amin Sk. Abdul Nandi Sudipta Kashaw Sushil Kumar Jha Tarun Gayen Shovanlal 《Molecular diversity》2022,26(5):2549-2559
Molecular Diversity - Urea transporter is a membrane transport protein. It is involved in the transferring of urea across the cell membrane in humans. Along with urea transporter A, urea... 相似文献
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Ruchi Gaikwad Sk. Abdul Amin Nilanjan Adhikari Soumajit Ghorai Tarun Jha Shovanlal Gayen 《Structural chemistry》2018,29(4):1095-1107
Phenylindole is reported to be an interesting scaffold having promising cytotoxic activities and can overcome the cancer drug resistance possibly via binding to the colchicine binding site of tubulin. In order to find out the molecular fingerprints for the better cytotoxic activity of phenylindole derivatives, multiple validated chemometric modeling approaches namely hologram QSAR (HQSAR), Bayesian classification model, and pharmacophore mapping analyses were applied into a dataset of 102 phenylindole derivatives. The final HQSAR model shows good statistical significance (Q2?=?0.760; R2Train?=?0.868; R2Test?=?0.660), and the best pharmacophore hypothesis has the highest regression coefficient value (r?=?0.975) and the lowest RMS value of 0.679. Moreover, the Bayesian model is also statistically validated and robust to discriminate the cytotoxic and non-cytotoxic phenylindoles. These studies suggest that the amine group should be unsubstituted for retaining higher cytotoxicity. The pharmacophore mapping and Bayesian classification study suggest the importance of 2-phenyl group as a ring aromatic feature conducive to cytotoxicity. The steric and hydrophobic effect of long chain linear alkyl group has a positive influence on cytotoxicity as evidenced by the multi-QSAR study. Therefore, this multi-QSAR modeling reported here is beneficial in designing potential phenylindole cytotoxic agents in future. 相似文献
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Amin Sk. Abdul Ghosh Kalyan Singh Samayaditya Qureshi Insaf Ahmed Jha Tarun Gayen Shovanlal 《Molecular diversity》2022,26(1):215-228
Molecular Diversity - Novel coronavirus disease 2019 (COVID-19) emerges as a serious threat to public health globally. The rapid spreading of COVID-19, caused by severe acute respiratory syndrome... 相似文献
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