title: Structural Elucidation and Molecular Docking of a Novel Antibiotic Compound from CyanobacteriumNostocsp. MGL001.
abstract: Cyanobacteria are rich source of array of bioactive compounds. The present study reports a novel antibacterial bioactive compound purified from cyanobacteriumNostocsp. MGL001 using various chromatographic techniquesviz. thin layer chromatography (TLC) and high performance liquid chromatography (HPLC). Further characterization was done using electrospray ionization mass spectroscopy (ESIMS) and nuclear magnetic resonance (NMR) and predicted structure of bioactive compound was 9-Ethyliminomethyl-12-(morpholin - 4 - ylmethoxy) -5, 8, 13, 16-tetraaza-hexacene - 2, 3 dicarboxylic acid (EMTAHDCA). Structure of EMTAHDCA clearly indicated that it is a novel compound that was not reported in literature or natural product database. The compound exhibited growth inhibiting effects mainly against the gram negative bacterial strains and produced maximum zone of inhibition at 150 μg/mL concentration. The compound was evaluated throughin silicostudies for its ability to bind 30S ribosomal fragment (PDB ID: 1YRJ, 1MWL, 1J7T, and 1LC4) and OmpF porin protein (4GCP, 4GCQ, and 4GCS) which are the common targets of various antibiotic drugs. Comparative molecular docking study revealed that EMTAHDCA has strong binding affinity for these selected targets in comparison to a number of most commonly used antibiotics. The ability of EMTAHDCA to bind the active sites on the proteins and 30S ribosomal fragments where the antibiotic drugs generally bind indicated that it is functionally similar to the commercially available drugs.
authors.affiliation: Laboratory of Microbial Genetics, Department of Botany, Banaras Hindu University Varanasi, India.
authors.lastname: Niveshika
authors.affiliation: Laboratory of Microbial Genetics, Department of Botany, Banaras Hindu University Varanasi, India.
authors.forename: Ekta
authors.initials: E
authors.lastname: Verma
authors.affiliation: Laboratory of Microbial Genetics, Department of Botany, Banaras Hindu University Varanasi, India.
authors.forename: Arun K
authors.initials: AK
authors.lastname: Mishra
authors.affiliation: Department of Chemistry, Banaras Hindu University Varanasi, India.
authors.forename: Angad K
authors.initials: AK
authors.lastname: Singh
authors.affiliation: Centre for Bioinformatics, School of Biotechnology, Banaras Hindu University Varanasi, India.
authors.forename: Vinay K
authors.initials: VK
authors.lastname: Singh
keywords: Nostoc sp. MGL001; OmpF porin protein; RNA fragments; antibacterial agent; molecular docking; novel bioactive compound