Synthesis, characterization,in silicomolecular docking, and antibacterial activities of some new nitrogen-heterocyclic analogues based on ap-phenolic unit

Abstract

Compounds 6a and 6b (with pyrimidine moiety, amide linkage, and phenolic substrate) might be potent bacterial flavohemoglobin (flavoHB) inhibitors and they could set a promising starting point for future design of antibacterial agents.

8‐Nitronaphthofuran Fused Urea Derivatives as Potential Antimicrobial Agents: Synthesis, Characterization and Pharmacological Studies

“…[37] Almost moderate antimicrobial activity is reported for nitronaphthofuran fused urea derivatives, however our studies show better antimicrobial activity compared to the literature. [38][39][40] Therefore, the synthesized compounds in this study have significant antimicrobial behaviour and can be implemented or considered in the development of antimicrobial drugs.…”

In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations

“…In the current study, GA and eval were set to 250 and 25,000,000, respectively. The docking grid was set to 25 Å × 25 Å × 25 Å with a spacing value of 0.375 Å [17,35]. The grid center was positioned at the center of the active site of M pro , PL pro , RdRp, and RBD of S-protein.…”

“…In the present study, we aimed to identify potential Covid-19 inhibitors through a computer-based molecular docking and molecular dynamics techniques [14][15][16]. In addition, ADMET (absorption, distribution, metabolic, excretion, and toxicity) and pharmacokinetics parameters of the prepared ligand molecules were performed to identify their drug-likeness properties [17].…”

Design, synthetic approach,in silicomolecular docking and antibacterial activity of quinazolin-2,4-dione hybrids bearing bioactive scaffolds

“…On the other hand, compounds containing hydrazone, amide, sulfonamide, azomethine, and thiourea motifs are recognized for their high biological activity. [10][11][12] As a result of the aforementioned facts and in continuation to our work on the development of a new class of heterocyclic molecules, [2][3][4][5]7,[13][14][15][16][17][18][19][20][21] we have strategically synthesized a new series of hybrid quinazolin-2,4-dione analogues having N-heterocyclic cores and/or bioactive scaffolds for the evaluation of antibacterial efficacy by in vitro studies. The newly synthesized products were structurally elucidated by means of elemental and spectroscopic analyses.…”