Structure elucidation and in silico docking studies of a novel furopyrimidine antibiotics synthesized by endolithic bacterium Actinomadura sp. AL2

• Published in: World journal of microbiology & biotechnology 2017-10, Vol.33 (10), p.178-178, Article 178
• Main Authors: Bhattacharjee, Kaushik, Kumar, Shakti, Palepu, Narasinga Rao, Patra, Pradeep Kumar, Rao, Kollipara Mohan, Joshi, Santa Ram
• Format: Article
• Language: English
• Subjects: Actinobacteria - growth & development; Actinobacteria - metabolism; Agar; Anti-Bacterial Agents - chemistry; Anti-Bacterial Agents - isolation & purification; Anti-Bacterial Agents - pharmacology; Antibacterial activity; Antibacterial materials; Antibiotics; Applied Microbiology; Bacillus subtilis - drug effects; Bacteria; Biochemistry; Bioinformatics; Biomedical and Life Sciences; Biotechnology; Computer Simulation; Deoxyribonucleic acid; DNA; DNA topoisomerase; Docking; Environmental Engineering/Biotechnology; Fermentation; Furans - chemistry; Furans - isolation & purification; Furans - pharmacology; Glycerol; Gram-negative bacteria; Granite; Laboratories; Life Sciences; Lithic; Magnetic Resonance Spectroscopy; Mass spectrometry; Mass spectroscopy; Microbial Sensitivity Tests; Microbiology; Microorganisms; Minimum inhibitory concentration; Mode of action; Models, Molecular; Molecular Docking Simulation; N-Acetylglucosamine; N-Acetylglucosamine-1-phosphate; N-Acetylglucosamine-1-phosphate uridyltransferase; NMR; Nuclear magnetic resonance; Original Paper; Phylogenetics; Porins; Pseudomonas aeruginosa; Pseudomonas aeruginosa - drug effects; Purification; Pyrimidines - chemistry; Pyrimidines - isolation & purification; Pyrimidines - pharmacology; Ribonucleic acid; RNA; Spectroscopy, Fourier Transform Infrared; Staphylococcus epidermidis; Staphylococcus epidermidis - drug effects
• ISSN: 0959-3993; 1573-0972
• DOI: 10.1007/s11274-017-2343-1

On screening of endolithic actinobacteria from a granite rock sample of Meghalaya for antibacterial compound, a novel antibacterial compound CCp1 was isolated from the fermentation broth of Actinomadura sp. AL2. On purification of the compound based on chromatographic techniques followed by characterization with FT-IR, UV–visible, 1 H NMR, 13 C NMR and mass spectrometry, the molecular formula of the compound was generated as C 20 H 17 N 3 O 2 , a furopyrimidine derivative. In vitro antibacterial activity of the compound was evaluated against both Gram positive and negative bacteria by agar well diffusion assay. The compound had lowest MIC (2.00 µg/ml) for Bacillus subtilis and highest MIC (> 64 µg/ml) for Staphylococcus epidermidis and Pseudomonas aeruginosa . The study revealed that the compound has potential antibacterial activity. The mode of action of the antibacterial compound was evaluated through in silico studies for its ability to bind DNA gyrase, 30S RNA molecules, OmpF porins and N -Acetylglucosamine-1-phosphate uridyltransferase (GlmU). The antibacterial compound demonstrated more favorable docking with DNA gyrase, 30S RNA molecules and OmpF porins than GlmU which support the antibacterial compound CCp1 can be as a promising broad spectrum antibiotic agent with “multitarget” characteristics. Graphical Abstract