title: TiO2-SO4(2-) Catalyzed Synthesis and Antimicrobial Activity / Molecular Docking Studies of β-Indolylnitroalkanes.
abstract: Michael addition of indole derivatives with various substituted nitrostyrenes to yield β- indolylnitroalkanes is accomplished effectively under solvent free conditions using TiO2-SO4(2-) as efficient catalyst at 60 º C. All the synthesized compounds were screened for their antibacterial activity through in silico and in vitro methods. The molecular docking studies against FabH enzyme, a potential drug target of bacterial fatty acid biosynthetic pathway indicated the scope of developing them a new class of antimicrobial agents. Among the title compounds, 5h exhibited the highest dock score and the highest antibacterial activity when compared with other compounds and the standard drug Ampicillin. In addition, the compounds 5d, 5e, 5g, 5h, 5i, 5j and 5l showed significant inhibitory activity at different dose concentrations under in vitro conditions against the specified bacterial strains thus qualifying for further clinical evaluation so that they can be used as effective anti-bacterial agents.
authors.forename: Sarva
authors.initials: S
authors.lastname: Santhisudha
authors.forename: Soora Harinath
authors.initials: SH
authors.lastname: Jayaprakash
authors.forename: Gundluru
authors.initials: G
authors.lastname: Mohan
authors.forename: Yellapu Nanda
authors.initials: YN
authors.lastname: Kumar
authors.forename: Vaithiyanathan
authors.initials: V
authors.lastname: Suganthi
authors.forename: Vaithiyalingam
authors.initials: V
authors.lastname: Mohanasrinivasan
authors.affiliation: Organic and Medicinal Chemistry Division, Department of Chemistry, Sri Venkateswara University, Tirupati - 517 502, India. csrsvu@gmail.com.
authors.forename: Cirandur Suresh
authors.initials: CS
authors.lastname: Reddy
mesh_terms: D015099:3-Oxoacyl-(Acyl-Carrier-Protein) Synthase / Q000037:antagonists & inhibitors*; D000900:Anti-Bacterial Agents / Q000138:chemical synthesis* / Q000494:pharmacology; D001426:Bacterial Proteins / Q000037:antagonists & inhibitors; D002384:Catalysis; D004305:Dose-Response Relationship, Drug; D015195:Drug Design; D007211:Indoles / Q000737:chemistry; D062105:Molecular Docking Simulation; D013329:Structure-Activity Relationship; D013431:Sulfates / Q000737:chemistry; D014025:Titanium / Q000737:chemistry
chemical_list: D000900:Anti-Bacterial Agents; D001426:Bacterial Proteins; D007211:Indoles; D013431:Sulfates; C009495:titanium dioxide; D014025:Titanium; D015099:3-Oxoacyl-(Acyl-Carrier-Protein) Synthase