Computational design, synthesis, structural analysis and biological evaluation some novel N-methylated indole incorporating pyrazole moieties

1121-1127A 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

Computational design, synthesis, structural analysis and biological evaluation some novel N-methylated indole incorporating pyrazole moieties

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.

Synthesis, DFT calculations, NBO analysis and docking studies of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives

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.

Synthesis, DFT calculations, NBO analysis and docking studies of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives

999-1006Electronic 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