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

Parveen,

Nafis Raj

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 19

Published: Feb. 6, 2024

Streptomyces spp. are considered excellent reservoirs of natural bioactive compounds. The study evaluated the potential secondary metabolites from sp. strain 130 through PKS-I and NRPS gene-clusters screening. GC-MS analysis was done for metabolic profiling compounds in next set experiments. Identified antifungal underwent ADMET analyses to screen their toxicity. All compounds' molecular docking with structural gene products aflatoxin biosynthetic pathway Aspergillus flavus. MD simulations were utilized evaluate stability protein-ligand complexes under physiological conditions. Based on in-silico studies, compound 2,4-di-tert butyl-phenol (DTBP) selected in-vitro studies against Simultaneously, extracted two different solvents (ethyl-acetate methanol) used similar assays. MIC value DTBP found be 314 µg/mL, whereas ethyl-acetate extract methanol-extract, it 250 350 respectively. A mycelium growth assay analyze effect compounds/extracts formation In agar diffusion assay, zone inhibitions DTBP, extract, methanol observed diameters 11.3, 13.3, 7.6 mm, curve treated samples have delayed fungi, which signified that a fungistatic nature. Spot has determined fungal sensitivity sub-minimum inhibitory concentration study's results suggested can exploited antifungal-drug development.

Language: Английский

In Silico Design, Synthesis, and Evaluation of Novel Enantiopure Isoxazolidines as Promising Dual Inhibitors of α-Amylase and α-Glucosidase DOI Creative Commons
Fahad Alhawday, Fahad M. Alminderej,

Siwar Ghannay

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(2), P. 305 - 305

Published: Jan. 6, 2024

Isoxazolidine derivatives were designed, synthesized, and characterized using different spectroscopic techniques elemental analysis then evaluated for their ability to inhibit both α-amylase α-glucosidase enzymes treat diabetes. All synthesized demonstrated a varying range of activity, with IC

Language: Английский

Citations

9
Recent biological applications of heterocyclic hybrids containing s-triazine scaffold DOI Creative Commons
Muhammad Imran Ali, Muhammad Moazzam Naseer

RSC Advances, Journal Year: 2023, Volume and Issue: 13(43), P. 30462 - 30490

Published: Jan. 1, 2023

s -Triazine possesses an auspicious status in the field of drug discovery and development. This review is effort to summarize highlight recent biological applications heterocyclic hybrids containing -triazine scaffold.

Language: Английский

Citations

21
Illicium verum L. (Star Anise) Essential Oil: GC/MS Profile, Molecular Docking Study, In Silico ADME Profiling, Quorum Sensing, and Biofilm-Inhibiting Effect on Foodborne Bacteria DOI Creative Commons

Emira Noumi,

Iqrar Ahmad, Mohd Adnan

et al.

Molecules, Journal Year: 2023, Volume and Issue: 28(23), P. 7691 - 7691

Published: Nov. 21, 2023

Illicium verum, or star anise, has many uses ranging from culinary to religious. It been used in the food industry since ancient times. The main purpose of this study was determine chemical composition, antibacterial, antibiofilm, and anti-quorum sensing activities essential oil (EO) obtained via hydro-distillation aerial parts verum. Twenty-four components were identified representing 92.55% analyzed oil. (E)-anethole (83.68%), limonene (3.19%), α-pinene (0.71%) constituents I. verum EO. results show that EO effective against eight bacterial strains different degrees. Concerning antibiofilm activity, trans-anethole more biofilm formation than when tested using sub-inhibitory concentrations. anti-swarming activity P. aeruginosa PAO1 revealed possesses potent inhibitory effects on swarming behavior compared trans-anethole, with percentage reaching 38% at a concentration 100 µg/mL. ADME profiling phytocompounds confirmed their important pharmacokinetic drug-likeness properties. silico molecular docking approach high binding score between compounds known target enzymes involved antibacterial (QS) activities. Overall, suggest be potentially good antimicrobial agent prevent contamination foodborne pathogenic bacteria.

Language: Английский

Citations

11
α-Amylase and mycobacterium-TB H37Rv antagonistic efficacy of novel pyrazole-coumarin hybrids: an in vitro and in silico investigation DOI
Dilip C. Kanjariya, Hem N. Naik,

Meet J. Sherashiya

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 42(23), P. 12788 - 12805

Published: Oct. 30, 2023

The present investigation of minutiae to acquire structural information the novel pyrazole-coumarin hybrids (PC1-PC10) synthesized using ultrasound methods and characterized different spectroscopic techniques: mass, 1H-NMR, 13 C-NMR IR spectroscopy, theoretically explored DFT approach with a B3LYP/6–311G (d, p) basis set, there in vitro, antagonistic efficacy against α-amylase mycobacterium-TB H37Rv are described this article. Pyrazole-coumarin showed inhibition ranging from IC50 (0.32–0.58 mM) when compared acarbose (IC50 = 0.34 mM). Similarly, Mycobacterium-TB strain screening MIC values 62.5 1000 µg/mL rifampicin isoniazid 0.25 0.20 µg/mL, respectively. Molecular docking MD simulation studies were performed determine active sites rationalize activities compounds. To investigate binding conformation dynamics responsible for their activity, three most compounds (PC1, PC3 PC6) docked into porcine pancreatic site (PDB ID:1OSE), ID: 4TZK). interactions between PC1, PC3, PC6 like those inhibiting by acarbose. Also, residues standard rifampicin.

Language: Английский

Citations

6
Green nanotechnology for targeted drug delivery: UPLC-ESI-MS/MS, In vitro/ In silico Cytotoxic and Antibacterial Activity of Pimpinella anisum L. and Its Silver Nanoparticles DOI
Marwa A. A. Fayed, Inas A. Abdallah, Iqrar Ahmad

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1314, P. 138800 - 138800

Published: May 31, 2024

Language: Английский

Citations

2
Design and synthesis of pyrrolo[2,3-d]pyrimidine linked hybrids as α-amylase inhibitors: molecular docking, MD simulation, ADMET and antidiabetic screening DOI
Ajayrajsinh R. Zala,

Ramgopal Tiwari,

Hem N. Naik

et al.

Molecular Diversity, Journal Year: 2023, Volume and Issue: 28(3), P. 1681 - 1695

Published: June 21, 2023

Language: Английский

Citations

6
Versatile Therapeutic Values of N‐Containing Heterocycles Benzimidazole, Piperazine and Piperidine Hybrids DOI
Ajayrajsinh R. Zala, Premlata Kumari

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(37)

Published: Oct. 2, 2023

Abstract Nitrogen‐containing benzimidazole, piperazine, and piperidine are significant pharmacophores in medicinal chemistry drug development. Many medications, lead compounds, various reagents have these N‐containing scaffolds. This review concentrated on the development of novel therapeutic agents as well broad range pharmacological actions demonstrated by hybrids. The emphasizes hybrids′ potential, range, medical significance. also discusses structural criteria for hybrids created diverse chemists to be physiologically effective against a variety disorders.

Language: Английский

Citations

5
In-silico and in-vitro evaluation of antifungal bioactive compounds from Streptomyces sp. strain 130 against Aspergillus flavus DOI
Munendra Kumar,

Parveen,

Nafis Raj

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 19

Published: Feb. 6, 2024

Streptomyces spp. are considered excellent reservoirs of natural bioactive compounds. The study evaluated the potential secondary metabolites from sp. strain 130 through PKS-I and NRPS gene-clusters screening. GC-MS analysis was done for metabolic profiling compounds in next set experiments. Identified antifungal underwent ADMET analyses to screen their toxicity. All compounds' molecular docking with structural gene products aflatoxin biosynthetic pathway Aspergillus flavus. MD simulations were utilized evaluate stability protein-ligand complexes under physiological conditions. Based on in-silico studies, compound 2,4-di-tert butyl-phenol (DTBP) selected in-vitro studies against Simultaneously, extracted two different solvents (ethyl-acetate methanol) used similar assays. MIC value DTBP found be 314 µg/mL, whereas ethyl-acetate extract methanol-extract, it 250 350 respectively. A mycelium growth assay analyze effect compounds/extracts formation In agar diffusion assay, zone inhibitions DTBP, extract, methanol observed diameters 11.3, 13.3, 7.6 mm, curve treated samples have delayed fungi, which signified that a fungistatic nature. Spot has determined fungal sensitivity sub-minimum inhibitory concentration study's results suggested can exploited antifungal-drug development.

Language: Английский

Citations

1