Synthesis, docking study and biological evaluation of novel N-(1,3-benzothiazole-2-yl)-2-(pyridine-3-ylformohydrazido) acetamide derivatives

1721-1737A series of N-(1,3-benzothiazole-2-yl)-2(pyridine-3-ylformohydrazido acetamide derivatives have been synthesized by facile and efficient conventional method. The structures of the compounds have been elucidated with the aid of elemental analysis, IR, ESI-MS, and 1H and 13C NMR spectral data. Molecular docking revealed that synthesized derivatives and target proteins are actively involved in the binding pattern and had a significant correlation with biological activity. Molecular dynamics studies have also been performed and ADME parameters for the synthesized compounds determined. Biological evaluation of all synthesized compounds have been carried out in vitro for their antibacterial, antituberculosis and antifungal efficacy against various bacterial and fungal strains and H37Rv. The different studies indicate that newly synthesized compounds possess moderate to good biological activities

INVESTIGATION OF ANTI-SARS COV-2 ACTIVITY OF SOME TETRAHYDRO CURCUMIN DERIVATIVES: AN IN SILICO STUDY

Objective: In the current study, an in silico approach has been utilized to investigate the anti-SARS CoV 2 activity of some derivatives of Tetrahydro curcumin (THC), a curcumin metabolite. Methods: BioVia Draw 2017 was used to design 168 THC derivatives. All of the derivatives were docked using Maestro Schrodinger programme. Depending on the docking score, the ADME, drug-likeness, and toxicity prediction of a few THC derivatives were conducted. Results: 168 THC derivatives were designed. 14 derivatives exhibited a better binding score than Remdesivir. All 14 derivatives' pharmacokinetic characteristics were discovered to be within the acceptable range. Lipinski's rule of five was violated by all derivatives, including the reference drug, yet they all stayed within the recommended range. The greatest docking score among the 14 derivatives was displayed by Structure 21. A study on molecular dynamic (MD) stimulation showed that the protein-ligand complex was relatively stable. Toxicity prediction showed that 14 derivatives were non-hepatotoxic, non-cytotoxic, immunotoxic (except S21), non-mutagenic (except S31) and half of the developed structures were carcinogenic, while the other half, including the standard drug, was non-carcinogenic. Conclusion: Among 168 THC derivatives, 14 derivatives exhibited better binding score than the reference drug. For all 14 derivatives, pharmacokinetic, drug-likeness, and toxicity prediction were found to be satisfactory. It was discovered that the protein-ligand complex was thermodynamically stable. All 14 compounds present exciting prospects for further in vitro and in vivo investigation.</jats:p

INVESTIGATION OF ANTI-SARS COV-2 ACTIVITY OF SOME TETRAHYDROCURCUMIN DERIVATIVES: AN IN-SILICO STUDY

Objective: In the current study, an in-silico approach has been utilized to investigate the anti-SARS CoV 2 activity of some derivatives of Tetrahydro curcumin (THC), a curcumin metabolite. Methods: BioVia Draw 2017 was used to design 168 THC derivatives. All of the derivatives were docked using Maestro Schrodinger programme. Depending on the docking score, the ADME, drug likeness, and toxicity prediction of a few THC derivatives were conducted. Results: 168 THC derivatives were designed. 14 derivatives exhibited better binding score than Remdesivir. All 14 derivatives' pharmacokinetic characteristics were discovered to be within the acceptable range. Lipinski's rule of five was violated by all derivatives, including the reference drug, yet they all stayed within the recommended range. The greatest docking score among the 14 derivatives was displayed by Structure 21. A study on molecular dynamic (MD) stimulation showed that the protein ligand complex was relatively stable. Toxicity prediction showed that 14 derivatives were non-hepatotoxic, non-cytotoxic, immunotoxic (except S21), non-mutagenic (except S31) and half of the developed structures were carcinogenic, while the other half, including the standard drug, were non-carcinogenic. Conclusion: Among 168 THC derivatives, 14 derivatives exhibited better binding score than the reference drug. For all 14 derivatives, pharmacokinetic, drug likeness, and toxicity prediction were found to be satisfactory. It was discovered that the protein ligand complex was thermodynamically stable. All 14 compounds present exciting prospects for further in vitro and in vivo investigation

Synthesis, docking study and biological evaluation of novel N-(1,3-benzothiazole-2-yl)-2-(pyridine-3-ylformohydrazido) acetamide derivatives

A series of N-(1,3-benzothiazole-2-yl)-2(pyridine-3-ylformohydrazido acetamide derivatives have been synthesized by facile and efficient conventional method. The structures of the compounds have been elucidated with the aid of elemental analysis, IR, ESI-MS, and 1H and 13C NMR spectral data. Molecular docking revealed that synthesized derivatives and target proteins are actively involved in the binding pattern and had a significant correlation with biological activity. Molecular dynamics studies have also been performed and ADME parameters for the synthesized compounds determined. Biological evaluation of all synthesized compounds have been carried out in vitro for their antibacterial, antituberculosis and antifungal efficacy against various bacterial and fungal strains and H37Rv. The different studies indicate that newly synthesized compounds possess moderate to good biological activities