Pharmacophore modeling and 3D quantitative structure-activity relationship analysis of febrifugine analogues as potent antimalarial agent

Autor:	Debanjan Sen, Tapan Kumar Chatterjee
Jazyk:	angličtina
Rok vydání:	2013
Předmět:	Antimalarial febrifugine pharmacophore PHASE 3D QSAR Therapeutics. Pharmacology RM1-950 Pharmacy and materia medica RS1-441
Zdroj:	Journal of Advanced Pharmaceutical Technology & Research, Vol 4, Iss 1, Pp 50-60 (2013)
Druh dokumentu:	article
ISSN:	2231-4040 0976-2094
DOI:	10.4103/2231-4040.107501
Popis:	Febrifugine and its derivatives are effective against Plasmodium falciparum. Using PHASE algorithm, a five-point pharmacophore model with two hydrogen bond acceptor (A), one positively ionizable (P) and two aromatic rings (R), was developed to derive a predictive ligand-based statistically significant 3D-quantitative structure-activity relationship (QSAR) model (r 2 = 0.972, SD = 0.3, F = 173.4, Q 2 = 0.712, RMSE = 0.3, Person-R = 0.94, and r 2 pred = 0.8) to explicate the structural attributes crucial for antimalarial activity. The developed pharmacophore model and 3D QSAR model can be a substantial tool for virtual screening and related antimalarial drug discovery research.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/3819016a7822499886f5a05c22fd2e9e Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF