In-silico and in-vitro evaluation of antifungal bioactive compounds from Streptomyces sp. strain 130 against Aspergillus flavus

spp. are considered excellent reservoirs of natural bioactive compounds. The study evaluated the bioactive potential of secondary metabolites from sp. strain 130 through PKS-I and NRPS gene-clusters screening. GC-MS analysis was done for metabolic profiling of bioactive compounds from strain 130 in...

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Published in:Journal of biomolecular structure & dynamics 2024-02, p.1-19
Main Authors: Kumar, Munendra, Parveen, Raj, Nafis, Khatoon, Shabana, Fakhri, Khalid Umar, Kumar, Prateek, Alamri, Mubarak A, Kamal, Mehnaz, Manzoor, Nikhat, Harsha, Solanki, Renu, Elossaily, Gehan M, Asiri, Yahya I, Hassan, Mohd Zaheen, Kapur, Monisha Khanna
Format: Article
Language:English
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Summary:spp. are considered excellent reservoirs of natural bioactive compounds. The study evaluated the bioactive potential of secondary metabolites from sp. strain 130 through PKS-I and NRPS gene-clusters screening. GC-MS analysis was done for metabolic profiling of bioactive compounds from strain 130 in the next set of experiments. Identified antifungal compounds underwent ADMET analyses to screen their toxicity. All compounds' molecular docking was done with the structural gene products of the aflatoxin biosynthetic pathway of . MD simulations were utilized to evaluate the stability of protein-ligand complexes under physiological conditions. Based on the studies, compound 2,4-di-tert butyl-phenol (DTBP) was selected for studies against . Simultaneously, bioactive compounds were extracted from strain 130 in two different solvents (ethyl-acetate and methanol) and used for similar assays. The MIC value of DTBP was found to be 314 µg/mL, whereas in ethyl-acetate extract and methanol-extract, it was 250 and 350 µg/mL, respectively. A mycelium growth assay was done to analyze the effect of compounds/extracts on the mycelium formation of . In agar diffusion assay, zone of inhibitions in DTBP, ethyl-acetate extract, and methanol extract were observed with diameters of 11.3, 13.3, and 7.6 mm, respectively. In the growth curve assay, treated samples have delayed the growth of fungi, which signified that the compounds have a fungistatic nature. Spot assay has determined the fungal sensitivity to a sub-minimum inhibitory concentration of antifungal compounds. The study's results suggested that DTBP can be exploited for antifungal-drug development.Communicated by Ramaswamy H. Sarma.
ISSN:0739-1102
1538-0254
DOI:10.1080/07391102.2024.2313167