CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents
نویسندگان
چکیده
منابع مشابه
Molecular docking studies on xanthohumol derivatives as novel anticancer agents
A set of Xanthohumol derivatives were selected and molecular docking studies of these compounds on thioredoxin reductase were conducted. Based on new structural patterns using in silico-screening study, new potent lead compounds were designed. The results due to validated docking protocols lead to find that Thr58, Gly57, Gly21, Asp334, Glu163, Ala130, IIe332, Val44 and Gly132 are the main a...
متن کاملQSAR, Docking and Molecular Dynamics Studies on the Piperidone-grafted Mono- and Bis-spiro-oxindole-hexahydropyrrolizines as Potent Butyrylcholinesterase Inhibitors
ABSTRACT: Quantitative structure-activity relationship (QSAR) study on the piperidone-grafted mono- and bis-spirooxindole-hexahydropyrrolizines as potent butyrylcholinestrase (BuChE) inhibitors were carried out using statistical methods, molecular dynamics and molecular docking simulation. QSAR methodologies, including classification and regression tree (CART), multiple linear regression (MLR),...
متن کاملA comparative QSAR analysis, molecular docking and PLIF studies of some N-arylphenyl-2,2-dichloroacetamide analogues as anticancer agents
Dichloroacetate (DCA) is a simple and small anticancer drug that arouses the activity of the enzyme pyruvate dehydrogenase (PDH) through inhibition of the enzyme pyruvate dehydrogenase kinases (PDK1-4). DCA can selectively promote mitochondria-regulated apoptosis, depolarizing the hyperpolarized inner mitochondrial membrane potential to normal levels, inhibit tumor growth and reduce proliferati...
متن کاملA comparative QSAR analysis, molecular docking and PLIF studies of some N-arylphenyl-2,2-dichloroacetamide analogues as anticancer agents
Dichloroacetate (DCA) is a simple and small anticancer drug that arouses the activity of the enzyme pyruvate dehydrogenase (PDH) through inhibition of the enzyme pyruvate dehydrogenase kinases (PDK1-4). DCA can selectively promote mitochondria-regulated apoptosis, depolarizing the hyperpolarized inner mitochondrial membrane potential to normal levels, inhibit tumor growth and reduce proliferati...
متن کاملMolecular docking studies of some flavone analogues as α-Glucosidase inhibitors
Background: High Blood glucose levels is one of the main problems in diabetes. α-glucosidase with decomposition of polysaccharides increases the absorption of carbohydrates from the intestine, resulting in blood glucose upsurge. Inhibition of this enzyme is one of the most important strategies for treatment of diabetes. Objective: The aim of this study was to investigate in silico inhibitory ef...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Indonesian Journal of Chemistry
سال: 2020
ISSN: 2460-1578,1411-9420
DOI: 10.22146/ijc.52388