Synthesis, Quantification, DFT Calculation and Molecular Docking of (4-amino-2-(4-methoxyphenyl)aminothiazol-5yl)(thiophene-2-yl)methanone

In this study, the novel compound (4-amino-2-(4-methoxyphenyl)aminothiazol-5yl)(thiophene-2-yl)methanone was synthesized and structure of the compound was elucidated by FTIR, 1H NMR, 13C NMR, and High resolution mass spectrometric techniques. The compound was optimized with B3LYP-6-311+G (d, p) density functional theory method. Stability and intermolecular charge transfer have been analyzed by natural bond orbital analysis. Total energy levels of HOMO-LUMO orbitals, Mulliken atomic charges, and vibrational calculation were analyzed. Molecular docking was carried out to understand the antiviral activity, the pharmacokinetic behaviour and hydrogen bonding interaction of the analogue with the help Hex 8.0 software

Synthesis, quantification, dft Calculation and molecular docking of (4-amino-2-(4-methoxyphenyl)aminothiazol-5yl)(thiophene-2-yl)methanone

606-612In this study, the novel compound (4-amino-2-(4-methoxyphenyl)aminothiazol-5yl)(thiophene-2-yl)methanone was synthesized and structure of the compound was elucidated by FTIR, 1H NMR, 13C NMR, and High resolution mass spectrometric techniques. The compound was optimized with B3LYP-6-311+G (d, p) density functional theory method. Stability and intermolecular charge transfer have been analyzed by natural bond orbital analysis. Total energy levels of HOMO-LUMO orbitals, Mulliken atomic charges, and vibrational calculation were analyzed. Molecular docking was carried out to understand the antiviral activity, the pharmacokinetic behaviour and hydrogen bonding interaction of the analogue with the help Hex 8.0 software

Design, synthesis, characterization, bio-molecular docking studies, and biological activity of (4-amino-2-(aryl/alkylamino)thiazol-5-yl)(6-methylbenzo[d] thiazol-2-yl)methanone derivatives

A series of novel (4-amino-2-(aryl/alkylamino)thiazol-5-yl)(6-methylbenzo[d]thiazol-2-yl)methanone compounds have been synthesized. They have been characterized by elemental analysis, IR, 1H and 13C NMR and mass spectral techniques. All the synthesized compounds have been screened for their antibacterial potential and show significant antibacterial activity. Among these (4-amino-2-(4-chlorophenyl)amino)thiazol-5-yl)(6-methylbenzo[d]thiazol-2-yl)methanone is more active. Moreover, the compound 3d shows promising antioxidant activity activity. The compounds have been further evaluated for their potential for DNA cleavage and two compounds completely cleaved DNA. Two of the compounds have been evaluated for their anti-proliferative activity against breast cancer cell lines. The IC50 value of the compound (4-amino-2-(4-chlorophenyl)amino)thiazol-5-yl)(6-methylbenzo[d]thiazol-2-yl)methanone against the cell line MCF-7 is found to be 10 µg/mL. Four compounds have been docked towards 5077 receptor protein. Molecular docking shows very good interaction with protein. In this (4-amino-2-(4-methoxyphenyl)amino)thiazol-5-yl)(6-methylbenzo[d]thiazol-2-yl)methanone has the highest binding interaction with the protein.

Design, synthesis, characterization, bio-molecular docking studies, and biological activity of (4-amino-2-(aryl/alkylamino)thiazol-5-yl)(6-methylbenzo[d] thiazol-2-yl)methanone derivatives

1621-1628A series of novel (4-amino-2-(aryl/alkylamino)thiazol-5-yl)(6-methylbenzo[d]thiazol-2-yl)methanone compounds have been synthesized. They have been characterized by elemental analysis, IR, 1H and 13C NMR and mass spectral techniques. All the synthesized compounds have been screened for their antibacterial potential and show significant antibacterial activity. Among these (4-amino-2-(4-chlorophenyl)amino)thiazol-5-yl)(6-methylbenzo[d]thiazol-2-yl)methanone is more active. Moreover, the compound 3d shows promising antioxidant activity activity. The compounds have been further evaluated for their potential for DNA cleavage and two compounds completely cleaved DNA. Two of the compounds have been evaluated for their anti-proliferative activity against breast cancer cell lines. The IC50 value of the compound (4-amino2-(4-chlorophenyl)amino)thiazol-5-yl)(6-methylbenzo[d]thiazol-2-yl)methanone against the cell line MCF-7 is found to be 10 µg/mL. Four compounds have been docked towards 5077 receptor protein. Molecular docking shows very good interaction with protein. In this (4-amino-2-(4-methoxyphenyl)amino)thiazol-5-yl)(6-methylbenzo[d]thiazol-2-yl)methanone has the highest binding interaction with the protein

Density Functional Theory and Molecular Modeling of the Compound 2-[2-(4-Methylphenylamino)-4-phenylthiazol-5-yl]benzofuran

The compound 2-[2-(4-methylphenylamino)-4-phenylthiazol-5-yl]benzofuran was prepared from 1-(4-methylphenyl)-3-(N-phenylbenzimidoyl)thiourea and 2-(2-bromoacetyl) benzofuran in the presence of triethylamine and characterized by FTIR, NMR, and mass spectra. Density functional theory (DFT) computations were adopted for the geometry optimization of this compound, to evaluate their Mulliken atomic charge distribution, HOMO-LUMO energy gap, and vibrational analysis. The titled compound induced G1 cell cycle arrest, which is regulated by CDK2 in cancer cells. Therefore, we used molecular modeling to study in-silico for the possible inhibitory effect as a mechanism of this compound as anticancer agents (PDB code: 2KW6, 6DL7, 6VJO, 6WMW, and 7LAE). The molecular docking study revealed that the compound was the most effective in inhibiting CDk2 cancer cells