In Silico Designing of biologically active Dihydropyrimidinone N-Mannich Bases | Abstract
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In Silico Designing of biologically active Dihydropyrimidinone N-Mannich Bases

Author(s): Sabale Prafulla, Potey Lata, Rahangdale Priya,

Despite the recent advances in medicine, antimicrobial chemotherapy still remains a major problematic in most under-developed and developed countries. An Anti-microbial agent is a substance which kills or inhibits the growth of microorganisms such as bacteria, fungi or protozoans. N- Mannich Bases of 3, 4-dihydropyrimidine -2(1H)-one (DHPMs) derivatives belong to an interesting class of heterocyclic compounds which has attracted considerable attention of medicinal chemists. N- Mannich Bases of DHPMs have been considered for a variety of biological activities such as antitumor, antiviral and antioxidant activities. The main objective of molecular docking is to predict the biological activity of given ligand. The Molecular Docking study was done by using Maestro 11.5 Schrodinger software to find the interaction between active Dihydropyrimidinone Mannich bases with DNA Gyrase (PDB ID: 1KZN) and Sterol 14α-demethylase (PDB ID: 1EA1)enzymes. Molecular docking studies showed that Novel Dihydropyrimidinone N-Mannich bases has shown formation of hydrogen bond and good binding affinity with some amino acid residues. Hence Dihydropyrimidinone N-Mannich Bases may inhibit the activity of enzyme Topoisomerase II DNA Gyrase and Sterol 14α-Demethylaseby binding at its active site. The compounds ((DHPM-01, DHPM-03, DHPM-13)) were showed potent against the DNA Gyraseas compared with standard Chloramphenicol. The compounds (DHPM-03, DHPM-05, DHPM-08, and DHPM-16) were showed more potent against the Sterol 14α-demethylase as compared with standard Fluconazole. On the basis of docking result N-Mannich bases of DHPMs may be good Antimicrobial agents.