Experimental approach, theoretical investigation and molecular docking of 2- chloro-5-fluoro phenol antibacterial compound

Vidhya, V.; Austine, A.; Arivazhagan, M.

doi:10.1016/j.heliyon.2020.e05464

Cited by 10 publications

(3 citation statements)

References 52 publications

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“…Molecular docking became a common method for bioactivity and drug design studies [38,39]. In many published texts, experimental studies are supported by computational methods such as molecular docking [40,41]. The action mechanisms and interactions of the molecules with biological macromolecules such as proteins and enzymes can be analyzed with this method.…”

Section: Resultsmentioning

confidence: 99%

Analysis of Interactions of NHC Type Molecules and NHC-Ag Complexes with VEGFR-2 and DNA: A Molecular Docking Study

Üstün¹,

Şahin²

2021

Adıyaman University Journal of Science

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Molecular docking is an important tool in drug research. Thanks to these calculations, the type and magnitude of interactions of the molecules with target molecules are evaluated. It is also possible to perform more detailed analyzes than known experimental methods in an easy and economical way by using the results obtained with current scientific developments and examine interactions with different target molecules depending on bioactivity type. Cancer researches show that vascular endothelial growth factor is effective in the growth and proliferation of cancer cells. Inhibition of the receptor that regulates the release of this factor may be an efficient method for designing an anticancer agent. One of these receptors is VEGFR-2. This receptor can be used as a target molecule in cancer research. In addition, the interaction of molecules with DNA is important in terms of getting insight for future studies. In this study, the interaction of 1-allyl-3benzylbenzimidazolium, 1-allyl-3-(naphthylmethyl)benzimidazolium, 1-allyl-3-(anthracen-9-ylmethyl)benzimidazolium,chloro[1-allyl-3-benzylbenzimidazolium-2-ylidene]silver(I), chloro[1allyl-3-(naphthylmethyl)benzimidazolium-2-ylidene]silver(I), chloro[1-allyl-3-(anthracen-9-ylmethyl)benzimidazolium-2-ylidene]silver(I) with VEGFR-2 and DNA were analyzed by molecular docking methods.

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Section: Resultsmentioning

confidence: 99%

Analysis of Interactions of NHC Type Molecules and NHC-Ag Complexes with VEGFR-2 and DNA: A Molecular Docking Study

Üstün¹,

Şahin²

2021

Adıyaman University Journal of Science

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“…Phenolic compounds detection may confirm the TPC of U. indica extract. Many studies have supported the phenol as an antimicrobial agent both experimentally and theoretically (Alves et al, 2013;Vidhya et al, 2020;Aliye et al, 2021). In silico analysis revealed the potential of phenol including diosmin, morin, and chlorogenic acid, against bacterial urease (Kataria and Khatkar, 2019).…”

Section: Metabolite Identification In Extract By Gc-ms Based Metabolo...mentioning

confidence: 99%

Identification of Potential Inhibitors From Urginea indica Metabolites Against Xanthomonas oryzae pv. oryzae and Magnaporthe oryzae Receptors

et al. 2022

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Synthetic pesticides are extensively used in agriculture to control pests and prevent yield loss. However, excessive use imposes a serious threat to human health, environment, and biodiversity; hence, certain pesticides have been abandoned from agricultural applications. Thus, there is a need to discover potential and eco-friendly pesticides for the effective management of phytopathogens. In current study, Urginea indica bulb extract was evaluated for potential antimicrobials and antioxidant phytochemicals. The methanol and aqueous extracts were prepared from the bulbs of Urginea indica and were evaluated for polyphenol contents, alkaloid, total antioxidant capacity, and iron chelating activity. Aqueous extract exhibited high phenol and flavonoid content, whereas the total antioxidant activity was higher in methanol extract. The iron chelating activity of both methanolic and aqueous extracts was approximately similar. The antioxidant activity of both methanolic and aqueous extracts was expressed in terms of IC50 values for 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2′-azino-bis-3-ethylbenzotiazolin-6-sulfonic acid (ABTS), and nitric oxide (NO). The highest IC50 value was observed for DPPH and the lowest for NO in both the extract. Further, fourier transform infrared spectroscopy (FTIR) was performed, which indicated the presence of several functional groups in the extract. In addition, 75 metabolites were recorded through gas chromatography–mass spectrometry (GC-MS), of which 23 were predicted to have antimicrobial activities. Consequently, metabolites were docked with D-alanine-D-alanine ligase A (DdlA) and mitogen-activated protein kinase 1 (MAPK1) of Xanthomonas oryzae pv. oryzae (Xoo) and Magnaporthe oryzae (M.oryzae), respectively, to understand the possible mechanism of interaction between active metabolites and pathogen receptors. Docking study revealed that quinic acid, 3-caffeoyl has highest binding affinity for both DdlA and MAPK1 with respect to reference compound D-cycloserine and Trametinib. Thus, quinic acid, 3-caffeoyl could inhibit both DdlA and MAPK1-mediated signal transduction and, hence, could be used as a promising natural inhibitor of DdlA and MAPK1 receptors. The above results indicate that Urginea indica could be a potential source of bioactive compounds and could be used as a potential source of natural pesticides to suppress phytopathogens.

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“…A number of chemical compounds are synthesized using the carboxylic aromatic amide, benzamide. Bipolymeric materials like proteins and peptides depend on the N and O sites in amide group [18,19] …”

Section: Introductionmentioning

confidence: 99%

Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

Al‐Otaibi

Mary²,

Mary³

et al. 2023

ChemistrySelect

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Surface enhanced Raman scattering (SERS) experiments were used to evaluate the adsorption and orientation of 5‐bromo‐N‐[4‐bromo‐3‐(trifluoromethyl)phenyl]‐2‐hydroxybenzamide (BTB) adsorbed on silver colloid and the results were compared to normal Raman spectra of BTB. Density functional theory (DFT) analysis was used to theoretically validate the observed spectra of BTB. BTB and BTB‐Ag6 molecular structures were optimized at first. The BTB molecule is adsorbed with the Ag6 with energy of −10.67 eV through atoms, O9, F22 and Br17 atoms. The charge transfer interaction between Ag6 clusters and BTB, which lead to BTB adsorption on Ag6 metal clusters, is confirmed by the Frontier Molecular Orbitals (FMOs) study. The BTB chemisorbed on silver with a tilted orientation, as confirmed by SERS spectral analysis and the accompanying results were theoretically justified.

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Experimental approach, theoretical investigation and molecular docking of 2- chloro-5-fluoro phenol antibacterial compound

Cited by 10 publications

References 52 publications

Analysis of Interactions of NHC Type Molecules and NHC-Ag Complexes with VEGFR-2 and DNA: A Molecular Docking Study

Analysis of Interactions of NHC Type Molecules and NHC-Ag Complexes with VEGFR-2 and DNA: A Molecular Docking Study

Identification of Potential Inhibitors From Urginea indica Metabolites Against Xanthomonas oryzae pv. oryzae and Magnaporthe oryzae Receptors

Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

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