In-silico Design, Synthesis and Anti-Microbial Evaluation of 2, 4, 6-Trisubstituted 1, 3, 5: Triazine- Based Aldehyde Derivatives

Abstract

Background & Objective: Cancer is a serious public health concern, particularly in developing countries. The current investigation was to discover novel EGFR and aromatase inhibitors utilizing ligand- and structure-based drug development techniques. This study also focuses on the antimicrobial action of the designed compounds. In- vitro Anti-microbial evaluation of the designed compounds was assessed. Materials and Methods: A series of triazine based aldehyde substituted derivatives were designed and molecular docking studies were carried out against Aromatase inhibitors, HER-2, Dihydrofolate reductase targets by using Autodock 1.5.6. The designed compounds were synthesized by condensing triazine with various aldehydes and characterised using Mass spectrometry. In vitro Antimicrobial activity was studied for the synthesized compounds against the standard drug Ampicillin. Results and Discussion: In silico study revealed that the designed compound had a 3D structure that is comparable to other well-studied anti breast cancer proteins. According to molecular docking, proteins exhibit high binding energy to enzymes. Minimum inhibitory concentration validated the efficiency of the designed compounds utilised for antibacterial activity testing. Antimicrobial susceptibility tests revealed that the compounds have an antimicrobial action. Conclusion: The present study suggests that the synthesized compounds possessing drug-like properties as a plausible therapeutic candidate against microbial activity. However, the designed compounds could be employed as inhibitors of EGFR and aromatase after passing through in vivo and in vitro evaluation.