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
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
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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
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| Creator |
Ghatole, Ajay Manohar
Gaidhane, Mahesh Krishanarao Lanjewar, Kushal Radhesham Hatzade, Kishor Manohar |
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| Subject |
Thiazole derivatives
HCT116 H1299 APOBEC3B (PDB ID- 5CQD) SwissADME BOILED-Egg Bioavailability radar |
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| 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 <em>in vitro</em> anti-cancer assay indicating substituted β-amino carbonyl derivatives <strong>4g</strong> and <strong>4r</strong> are particularly active in both tests (HCT116 and H1299). The <strong>4f, 4o</strong>, and <strong>4t</strong> are the least functioning; <strong>4m</strong> and <strong>4n</strong> are marginally active; <strong>4b</strong> and <strong>4c</strong> 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-<em>p</em>-tosylthiazol-2-ylamino)(4-hydroxyphenyl)methyl) cyclohexanone <strong>4u</strong> exhibits selective cytotoxicities for IC<sub>50</sub> 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. |
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| Date |
2021-02-11T10:14:36Z
2021-02-11T10:14:36Z 2021-02 |
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| Type |
Article
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| Identifier |
0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/56208 |
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| Language |
en_US
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| Rights |
<img src='http://nopr.niscair.res.in/image/cc-license-sml.png'> <a href='http://creativecommons.org/licenses/by-nc-nd/2.5/in' target='_blank'>CC Attribution-Noncommercial-No Derivative Works 2.5 India</a>
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| Publisher |
NISCAIR-CSIR, India
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| Source |
IJC-B Vol.60B(02) [February 2021]
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