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A pandemic of acute respiratory disease known as "coronavirus disease 2019" (COVID-19) has been caused by coronavirus 2 (SARS-CoV-2), a highly transmissible and pathogenic coronavirus that first appeared in late 2019. This disease poses a hazard to public health and safety. A series of novel benzimidazolylisoxazoles have been synthesized from 1,2-diaminobenzene and lactic acid. It is expected that they will exhibit a wide range of biological activities. Synthesised compounds have been characterised by FT-IR, ¹H NMR and mass spectroscopy. Docking studies have also been carried out by using PyRx and visualized by PyMoL software. Molecular properties and bioactivity of the compounds have been predicted using molinspiration online software. Anti-oxidant activities of the synthesised compounds have been determined using DPPH scavenging assay. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

A new method for N-methylation of indoles using methylating reagent dimethyl sulphate has been developed. Structures of the newly synthesized compounds have been established by elemental analysis and spectral data and evaluated as biological activity. The synthesized indoyl pyrazole compounds have been evaluated for their antioxidant and anticancer activities. The obtained results reveal clearly that compounds IVb and e display the highest antioxidant activity and compounds c and f exhibit better radical scavenging ability; whereas the same compound IVb exhibits excellent activity (IC50 24µM) against HeLa (human cervical carcinoma) cancer cell lines. Theoretical calculation of the title compounds have been carried out using density functional theory method. The geometrical optimization of the prepared target compounds has been theoretically analyzed. Based on the geometries, the HOMO and LUMO, Mulliken population analysis and reactivity indices have been calculated. [ABSTRACT FROM AUTHOR]

Electronic structure of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives are investigated theoretically using B3LYB/6-31G (d,p) method. The energy gap between HOMO-LUMO and several thermodynamic properties in the ground state are calculated by means of B3LYP hybrid density functional theory (DFT) method together with 6-31G basis sets. A series of pyridinyl thiazoles were synthesized and characterized. The molecular docking studies were done using PyRx virtual screening tool in the active site of Hepg-2 (PDB code 4mmh) to study the hydrogen bonding interaction of these analogs. ADME properties and the hydrophobicity are found to be critical for activity. It is observed that all the synthesized compounds can be used orally as good drug candidates and the docking scores are comparable to the standard compounds. The compound C3 is found to have the highest activity against the cancer (PDB code: 4mmh) protein. [ABSTRACT FROM AUTHOR]

2-(2-Ethylaminothiazol-5-oyl)benzothiazole has been synthesized and its bond length, bond angle, dihedral angle, HOMO-LUMO and Mulliken charges on the atoms have been calculated by density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis sets. Biological properties like the target receptor identification and identification of interacting residues, of this compound is identified and analyzed by using Openbabel GUI (C) software. [ABSTRACT FROM AUTHOR]

The 3-(2-alkylaminothiazol-5-oyl)pyridines were synthesized and characterized by different physicochemical techniques such as IR, 1H NMR, MS, electronic parameters etc. Geometrical and electronic properties of 3-(2-alkylaminothiazol-5-oyl)pyridines derivatives was computed theoretically using B3LYP/6-31G (d, p) basis sets. The energy gap between HOMO and LUMO explained the charge transfer within the molecule. The optimized structures of all the derived compound shows that in-plane and out of a plane in the molecule. All the compounds exhibited good docking scores against 4mmh liver cancer. The antioxidant study also evaluated excellent IC50 value. It shows the best inhibitory concentration against breast cancer. Among the 3-(2-alkylaminothiazol-5-oyl)pyridines, compound 6a was highly active on the MDA-MB-231 breast cancer cell line. [ABSTRACT FROM AUTHOR]

The geometrical and electronic parameters of 2-arylamino-4-(3-coumarinyl)thiazoles have been computed theoretically using the Gaussian 09W package of program using B3LYP/6-31G level of theory. The calculated geometrical parameters of 2-arylamino-4-(3-coumarinyl)thiazoles are comparable with the values reported for compounds of similar structure. Optimization reveals that the geometrical parameters are based on the size of the atom, bonding nature and charge transfer. The calculated MOs are supportive to establish the collective electronic properties of the optimized compounds. However, energy gap is an indicator of chemical reactivity, kinetic stability and polarizability. [ABSTRACT FROM AUTHOR]