Antibacterial and antifungal potential of marine Streptomyces sp. VITAK1 derived novel compound Pyrrolidinyl-Hexadeca-Heptaenone by in Silico docking analysis

Abstract

The rapid emergence of antibiotic resistance by pathogenic bacteria underlines the need for new antibacterial agents from natural sources. With those objective marine actinomycetes derived novel compound was screened for antibacterial and antifungal activity by in-silico molecular docking studies. Twelve actinomycetes were isolated from marine soil samples collected from Andaman and Nicobar Islands of India. All the isolates were screened for antibacterial activity against selected ATCC bacterial pathogens and the isolate VITAK1 showed significant antibacterial activity. It was characterized by molecular taxonomic and phylogeny and identified as Streptomyces species and designated as Streptomyces sp. VITAK1. The 16S rRNA partial gene sequence (1296 nucleotides) of VITAK1 was submitted to the GenBank under the accession ID: KF478916. Bioactivity-guided extraction, purification and characterization of the compound through GC-MS, FT-IR and NMR (H1and C13) lead to the identification of compound, [(3E, 5E, 7E, 9E, 11E, 13E, 15E)-16-(pyrrolidin-1-yl) hexadeca-3, 5, 7, 9, 11, 13, 15-heptaen-2-one] with a molecular weight of 295.41 Da and molecular formula C20H25NO. The extracted compound was found to be anovelbased on PUBCHEM and SciFinderdatabase. The compound exhibited the least free binding energy of -8.8 Kcal/mol with the fungal drug target enzyme N-myristoyl transferase and also showed the free binding energy of -8.14 Kcal/mol with folate synthesising enzyme dihydropteroate synthase. The results of the in Silico studies suggest that the novel compound PHDH exhibit antibacterialactivity by inhibiting folate synthesis in the target bacteria and antifungal activity by inhibiting the ergosterol synthesis.