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In vitro anticancer activity of thiazole based β-amino carbonyl derivatives against HCT116 and H1299 colon cancer cell lines; study of pharmacokinetics, physicochemical, medicinal properties and molecular docking analysis

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Title In vitro anticancer activity of thiazole based β-amino carbonyl derivatives against HCT116 and H1299 colon cancer cell lines; study of pharmacokinetics, physicochemical, medicinal properties and molecular docking analysis
 
Creator Ghatole, Ajay Manohar
Gaidhane, Mahesh Krishanarao
Lanjewar, Kushal Radhesham
Hatzade, Kishor Manohar
 
Subject Thiazole derivatives
HCT116
H1299
APOBEC3B (PDB ID- 5CQD)
SwissADME
BOILED-Egg
Bioavailability radar
 
Description 303-320
The present study describes the synthesis and anticancer evaluation of certain substituted rac-(2S)-2-[(R)-[(4-substitutedphenyl){[4-(4-substitutedphenyl)-1,3-thiazol-2-yl]amino}methyl]cyclohexanone derivatives. The in vitro anti-cancer assay indicating substituted β-amino carbonyl derivatives 4g and 4r are particularly active in both tests (HCT116 and H1299). The 4f, 4o, and 4t are the least functioning; 4m and 4n are marginally active; 4b and 4c are more cytotoxic when the growth inhibition percent is compared with standard drugs Camptothecin (CPT.), Acyclovir (ACV), Cisplatin (CDDP.), Vinblastine (VBL) and Trichothecene (TCT.). Among them, 2-((4-p-tosylthiazol-2-ylamino)(4-hydroxyphenyl)methyl) cyclohexanone 4u exhibits selective cytotoxicities for IC50 µg/mL against HCT116 and H1299, respectively. Simulation of virtually designed 21 compounds has been studied for active binding sites of Crystal Structure of the Cancer Genomic DNA Mutator APOBEC3B (PDB ID- 5CQD) enzyme using molecular modelling of protein-ligand interactions. The in-depth sequencing studies reveal that the involvement of APOBEC3B in cancer mutagenesis. For comparison, the binding behaviour of known standard drugs has also studied. The new SwissADME web utensil that gives free access to a pool of quick yet reliable analytical models is presented for physicochemical properties, pharmacokinetics, drug-likeness, and medicinal chemistry. Among them, in-house capable technique, for example, BOILED-Egg, iLOGP, and Bioavailability Radar, are readily available on the web.
 
Date 2021-02-11T10:14:36Z
2021-02-11T10:14:36Z
2021-02
 
Type Article
 
Identifier 0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/56208
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJC-B Vol.60B(02) [February 2021]