Virtual Screening of Secondary Metabolites of the Family Velloziaceae J. Agardh with Potential Antimicrobial Activity

The objective of this work was to carry out a bibliographic survey of secondary metabolites isolated from the Velloziaceae family, creating a bank of compounds. After the bank was created, four prediction models for potentially active compounds against pathogenic microorganisms (Candida albicans, Escherichia coli, Pseudomonas aeruginosa and Salmonella sp.) were obtained trying to identify which metabolites would be more active against the strains. Four sets of compounds with known activity for microorganisms were selected for the construction of predictive models from the CHEMBL database. Another bank with 163 unique molecules isolated from the Velloziaceae family was built. The Volsurf+ v.1.0.7 software obtained the molecular descriptors and Knime 3.5 generated the in silico model. The performances of the internal and external tests were also analyzed. The study contributed through the virtual screening of a bank of metabolites to select several compounds with potential antimicrobial activity, highlighting the biflavonoid amentoflavone which showed potential activity against the four strains.
Source: Journal of the Brazilian Chemical Society - Category: Chemistry Source Type: research

Related Links:

Abstract Three new neoflavonoids, named (1S,8R,9S)-1,5-dihydroxy-4,12-dimethoxy-8-vinyl-tricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-10-one (1), 2,5,2',5'-tetrahydroxy-4-methoxybenzophenone (2) and 2,5,3'-trihydroxy-4-methoxybenzophenone (3), were isolated from the heartwood of Dalbergia melanoxylon. Their structures were established by spectroscopic methods, including UV, IR, HRMS, 1 D and 2 D-NMR. Compounds 1-3 were evaluated for inhibitory activity against three fungal strains Candida albicans, Mucor ramosissimus, Saccharomycopsis fermentans and seven bacterial strains Shigella dysenteriae, Salmon...
Source: Natural Product Research - Category: Biochemistry Authors: Tags: Nat Prod Res Source Type: research
Authors: Adu JK, Amengor CDK, Mohammed Ibrahim N, Amaning-Danquah C, Owusu Ansah C, Gbadago DD, Sarpong-Agyapong J Abstract The antimicrobial activity of 2-naphtholic and phenolic azo compounds was determined against seven microbial species, Staphylococcus aureus (ATCC 25923), Streptococcus pyrogenes (clinical), and Enterococcus faecalis (ATCC 29212), Salmonella typhi (clinical), Pseudomonas aeruginosa (ATCC 27853), Escherichia coli (ATCC 251922), and Candida albicans (ATCC 10231), using the high-throughput spot culture growth inhibition assay (HT-SPOTi). The minimum inhibitory concentrations (MIC) were determined ...
Source: Journal of Tropical Medicine - Category: Tropical Medicine Tags: J Trop Med Source Type: research
ho EC Abstract It was developed a material to act as an antimicrobial and antiparasitic agent through a modification reaction in the gum structure extracted from the plant Sterculia striata. This material was characterized, the oxidant activity was evaluated and the antimicrobial activity against Candida albicans, Escherichia coli, Pseudomonas aeruginosa, Salmonella Typhimurium and Klebsiella pneumoniae was investigated, in addition to the effect against Leishmania amazonensis, testing its acute toxicity and its cytotoxicity in human cells. Characterization techniques proved the success of chemical modification. T...
Source: International Journal of Biological Macromolecules - Category: Biochemistry Authors: Tags: Int J Biol Macromol Source Type: research
Synthesis, antimicrobial activity and molecular docking study of novel α-(diphenylphosphoryl)- and α-(diphenylphosphorothioyl)cycloalkanone oximes. Chem Biodivers. 2020 May 18;: Authors: Jebli N, Hamimed S, Van Hecke K, Cavalier JF, Touil S Abstract A series of novel α-(diphenylphosphoryl)- and α-(diphenylphosphorothioyl)cycloalkanone oximes have been synthesized in search for novel bioactive molecules. Their structures were characterized by various spectroscopic methods including IR, NMR ( 1 H, 31 P, 13 C), mass spectrometry and single crystal X-ray diffraction. The newly synt...
Source: Chemistry and Biodiversity - Category: Biochemistry Authors: Tags: Chem Biodivers Source Type: research
Conclusions: In countries like Nepal, with a high burden of infectious and parasitic diseases, and a current health system unable to combat the burden of diseases, evaluation of local plants as a treatment or potential source of drugs can help expand treatment options. Screening plants against a broad range of pathogens (bacteria, viruses, fungi, and parasites) will support bioprospecting in Nepal, which may eventually lead to new drug development. PMID: 32382275 [PubMed]
Source: Evidence-based Complementary and Alternative Medicine - Category: Complementary Medicine Tags: Evid Based Complement Alternat Med Source Type: research
Abstract Being derived from primary amine and aromatic aldehyde, Schiff base and their complexes have an imperative role in the improvement of inorganic chemistry which are broadly studied as coordination compounds and are gradually becoming more important in biochemical and analytical applications. They have also been used for antibacterial, antifungal, anticancer, antitubercular activities. Novel synthesised Schiff's base 2-methoxy-4-((3-methylpyridin-2-ylimino)methyl)phenol (SB) and its metal complexes (Zn[II], Cu[II], Co[II] and Ni[II]) were characterised by UV, IR and NMR spectroscopy. Formation of the Schiff...
Source: Mini Reviews in Medicinal Chemistry - Category: Chemistry Authors: Tags: Mini Rev Med Chem Source Type: research
Authors: Panphut W, Budsabun T, Sangsuriya P Abstract Long pepper (Piper retrofractum Vahl) is a Thai medicinal herb which has been used as one of the common ingredients in variety of Thai foods. Here, we investigated antimicrobial activities of crude bioactive metabolites extracted from fruits of P. retrofractum against 10 pathogenic organisms (bacteria and yeast) causing opportunistic infections in human or animals including Bacillus subtilis ATCC6633, Staphylococcus aureus ATCC25923, Enterococcus faecalis ATCC2921, Escherichia coli ATCC25922, Klebsiella pneumonia TISTR1843, Pseudomonas aeruginosa ATCC741, Salmon...
Source: International Journal of Microbiology - Category: Microbiology Tags: Int J Microbiol Source Type: research
Publication date: Available online 8 January 2020Source: Microbial PathogenesisAuthor(s): Raju Rajasabapathy, Sanjeev C. Ghadi, Balakrishnan Manikandan, Chellandi Mohandass, Akhila Surendran, Syed G. Dastager, Ram M. Meena, Rathinam Arthur JamesAbstractCulturable bacteria associated with marine sponges and coral mucus (collected from Gulf of Mannar and Palk Bay) were screened for their prospective antimicrobial compounds against 9 bacterial pathogens (Bacillus megaterium, B. cereus, Salmonella typhimurium, Staphylococcus aureus, Proteus vulgaris, Klebsillla pneumoniae, Escherichia coli, Pseudomonas aeruginosa and Acinetoba...
Source: Microbial Pathogenesis - Category: Infectious Diseases Source Type: research
Publication date: Available online 27 December 2019Source: Inorganica Chimica ActaAuthor(s): Joshua A. Obaleye, Abiodun A. Ajibola, Van B. Bernardus, Eric C. Hosten, Andrew OzarowskiAbstractIn this work, we report the synthesis and characterization of a novel dimeric complex Cu2(μ–TCA)2(TCA)2(MET)4 [where TCA = trichloroacetic acid; MET = metronidazole]. The reaction was carried out at room temperature to obtain a blue crystalline compound. The complex was characterized by elemental analysis, electronic spectroscopy, FT–IR, High–Field EPR and X–ray crystallography. The complex crystallized in the...
Source: Inorganica Chimica Acta - Category: Chemistry Source Type: research
Publication date: Available online 26 December 2019Source: Food BioscienceAuthor(s): Seyedeh-Maryam Hasheminya, Jalal DehghannyaAbstractChemical compounds, total phenolic content, antioxidant and antimicrobial activity of Pistacia atlantica subsp. kurdica hulls’ essential oil (EO) was investigated. The EO was extracted using hydrodistillation and its GC-MS analysis showed 95 compounds, the most important of which were α-pinene (10.8%), β-citral (7.0%), carvone hydrate (4.4%), myristic acid (4.9%), p-acetyltoluene (3.5%), pinocarveol (3.3%) and palustrol (3.3%). Total phenolic compounds in the EO was 178 ...
Source: Food Bioscience - Category: Food Science Source Type: research
More News: Brazil Health | Candida | Chemistry | Databases & Libraries | Gastroenteritis | Salmonella | Study