Open AccessMCF-7 Human Breast Adenocarcinoma Anticancer and Antimicrobial, in silico Docking and ADME Prediction Studies of Furan Moiety Containing Substituted 2-Aminopyrimidine Derivatives
Author(s) -
Manju Mathew,
M.R. Ezhilarasi
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23186
Subject(s) - chemistry , adme , moiety , in silico , antimicrobial , docking (animal) , stereochemistry , pyrimidine , furan , carbon 13 nmr , morpholine , in vitro , combinatorial chemistry , organic chemistry , biochemistry , medicine , nursing , gene
A series of 4(5-(4-chlorophenyl)furan-2-yl)-6-phenylpyrimidin-2-amine derivatives (5a-h) weresynthesized from 2-(4-chlorophenyl)-5-styrylfuran (3a-h) with guanidine nitrate in absolute ethanolunder conventional method and evaluated for their in vitro anticancer, antimicrobial activities and insilico studies. The chemical structure of the furan moiety containing substituted amino pyrimidinederivatives (5a-h) were elucidated from spectroscopic analysis like infrared, 1H & 13C NMR spectraldata and CHN analysis. in silico docking studies were predicted for the synthesized compounds (5a-h)using bacterial protein 1UAG and in silico ADME predictions were also carried for the synthesizedcompounds (5a-h). The in vitro anticancer study was carried the compound 5b by MMT assay.Compound 5b shows the LC50 value of 120.15 ± 0.003 μg/mL. in vitro Antimicrobial activities werescreened for the compounds (5a-h) using different strains. Compound 5h has electron withdrawinggroup in benzene ring substituted in the para position showed good antimicrobial activity against allthe bacterial strains and fungal strains. in silico studies, compound 5h shows excellent docking score(-9.7 kcal/mol) compared with ciprofloxacin (-7.8 kcal/mol).