Synthesis, Molecular Docking, and ADMET Study of N1-Hydrogen and N1-Benzoyl Pyrazoline as Antibacterial Agents

Abstract

Syntheses of N1-hydrogen and N1-benzoyl pyrazoline derivatives and their antibacterial in vitro and in silico assays have been carried out. N1-Hydrogen pyrazoline derivatives were synthesized by cyclization of 2’-hydroxy chalcone, and the subsequent substitution reaction produced N1-benzoyl pyrazoline derivatives. The in vitro antibacterial assay was carried out by disc diffusion method. In silico evaluation was performed via molecular docking against ecKAS III enzyme (ID PDB: 1hnj) and ADMET prediction was carried out using pkCSM tool. The synthesis results showed that N1-hydrogen and N1-benzoyl pyrazoline derivatives were yielded in 50-83%. Antibacterial test results indicated that the presence of N1-benzoyl substituent decreased the antibacterial activity and was only active on Gram-positive bacteria. In comparison, the N1-hydrogen pyrazolines exhibited good antibacterial activity against both Gram-positive and negative bacteria. The ADMET result confirms that compound 2 has the potential to be evolved as a drug in the future. Keywords: Pyrazoline, Antibacterial, Molecular Docking, ADMET

In Silico Investigation of Tropical Natural Product for Wild-Type and Quadrupole Mutant PfDHFR Inhibitors as Antimalarial Candidates

“…This indicated that it had effective absorption properties and was suitable for oral use. 30 For the distribution profile, compounds C2, C34, C82, and C83 had low volume of distribution (VDss) values (<-0.15), while C90 was in the medium (0.16) category.…”