ADMET profiling of geographically diverse phytochemical using chemoinformatic tools.
作者： Shehnaz Fatima , Payal Gupta , Shilpa Sharma , Ashish Sharma , Subhash M Agarwal
关键词: Computational biology 、 Phytochemical 、 Drug discovery 、 Drug development 、 Cancer cell lines 、 Biology 、 Anticancer Biological
摘要: Aim: Phytocompounds are important due to their uniqueness, however, only few reach the development phase poor pharmacokinetics. Therefore, preassessing absorption, distribution, metabolism, excretion and toxicity (ADMET) properties is essential in drug discovery. Methodology: Biologically diverse databases (Phytochemica, SerpentinaDB, SANCDB NuBBEDB) covering region of India, Brazil South Africa were considered predict ADMET using chemoinformatic tools (Qikprop, pkCSM DataWarrior). Results: Screening through each pharmacokinetic criteria resulted identification 24 compounds that adhere all properties. Furthermore, assessment revealed five have potent anticancer biological activity against cancer cell lines. Conclusion: We established an open-access database (ADMET-BIS) enable promising molecules follow can be for development.
future-science.com
sci-hub.se 参考文章(59)
Hans Lennernaäs, Human intestinal permeability. Journal of Pharmaceutical Sciences. ,vol. 87, pp. 403- 410 ,(1998) , 10.1021/JS970332A
Rowan Hatherley, David K Brown, Thommas M Musyoka, David L Penkler, Ngonidzashe Faya, Kevin A Lobb, Özlem Tastan Bishop, SANCDB: a South African natural compound database Journal of Cheminformatics. ,vol. 7, pp. 29- 29 ,(2015) , 10.1186/S13321-015-0080-8
Shivalika Pathania, Sai Mukund Ramakrishnan, Vinay Randhawa, Ganesh Bagler, SerpentinaDB: a database of plant-derived molecules of Rauvolfia serpentina BMC Complementary and Alternative Medicine. ,vol. 15, pp. 262- 262 ,(2015) , 10.1186/S12906-015-0683-7
Ismail Kola, John Landis, Can the pharmaceutical industry reduce attrition rates? Nature Reviews Drug Discovery. ,vol. 3, pp. 711- 716 ,(2004) , 10.1038/NRD1470
V Phung-Ba, A Warnery, P Wils, S Legrain, D Scherman, High lipophilicity decreases drug transport across intestinal epithelial cells. Journal of Pharmacology and Experimental Therapeutics. ,vol. 269, pp. 654- 658 ,(1994)
Gordon M. Cragg, David J. Newman, Natural products: a continuing source of novel drug leads. Biochimica et Biophysica Acta. ,vol. 1830, pp. 3670- 3695 ,(2013) , 10.1016/J.BBAGEN.2013.02.008
Thomas Sander, Joel Freyss, Modest von Korff, Christian Rufener, DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis Journal of Chemical Information and Modeling. ,vol. 55, pp. 460- 473 ,(2015) , 10.1021/CI500588J
Caterina Bissantz, Bernd Kuhn, Martin Stahl, A Medicinal Chemist’s Guide to Molecular Interactions Journal of Medicinal Chemistry. ,vol. 53, pp. 5061- 5084 ,(2010) , 10.1021/JM100112J
Shu-Feng Zhou, Polymorphism of human cytochrome P450 2D6 and its clinical significance: part II. Clinical Pharmacokinectics. ,vol. 48, pp. 689- 723 ,(2009) , 10.2165/11318030-000000000-00000
Sheng Tian, Junmei Wang, Youyong Li, Dan Li, Lei Xu, Tingjun Hou, The application of in silico drug-likeness predictions in pharmaceutical research Advanced Drug Delivery Reviews. ,vol. 86, pp. 2- 10 ,(2015) , 10.1016/J.ADDR.2015.01.009