GC-MS Profiling and In Silico Studies to Identify Potential SARS-CoV-2 Nonstructural Protein Inhibitors from Psidium guajava

Otuokere, I. E.; Akoh, Onyinye Uloma; Nwadire, F. C.; Nwankwo, Chinedum Ifeanyi; Egbucha, Joy Nwachukwu; Wisdom, Chiemela; Okwudiri, Ogbonna Augustine

doi:10.46481/asr.2022.1.3.52

Cited by 3 publications

(2 citation statements)

References 11 publications

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“…It has been hypothesised that all of the ligands satisfy the criteria of RO5. Previous research [30][31][32][33][34] have anticipated that compounds that obeyed RO5 will have a low attrition rate during the drug development process.…”

Section: Resultsmentioning

confidence: 99%

Electrostatic Potential Mapped onto Electron Density Surface, ADME, Molecular Docking and Molecular Dynamics Simulations of Some Indolin-2-one Analogues as Cytochrome C Peroxidase Inhibitors

Otuokere

2024

Preprint

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The transfer of cytochrome c (cyt c) from the mitochondria to the cytosol is commonly regarded as the final stage in the mitochondria-mediated apoptotic response, where there is no possibility of intervention. A potential approach for the development of antiapoptotic medicines involves the inhibition of cyt c interactions. Therefore, it is necessary to develop more effective pharmaceuticals that can inhibit the functioning of cytochrome c peroxidase. The PyRx virtual screening programme was used to conduct a molecular docking investigation on five indolin-2-one (IDL) analogues as inhibitors of cytochrome c peroxidase. The study on ADME was conducted via the SWISSADME server. The Schrondinger suite was utilized to do molecular dynamics (MD) analysis. The binding affinity of the five IDL analogues were − 14.0 to − 15.1 Kcal/mol. The interactions with the receptor (2X08) were facilitated through various mechanisms, including hydrophobic interactions, salt bridges, hydrogen bonds, π-stacking, and electrostatic bonds. These interactions were facilitated by the presence of specific amino acid residues, namely TRP 51A, PHE 158A, LEU 171A, ALA 174A, PHE 266A, PHE 266A, and LEU 239. The present study made predictions for the ADME features of the substances under investigation, revealing favourable pharmacokinetic characteristics. The study additionally predicted the drug-like characteristics of the compounds and determines their oral bioavailability, indicating favourable bioavailability ratings. The molecular dynamics simulations demonstrated the high stability of the optimal IDL analogue with the 2X08 binding pocket. It was concluded that these compounds could be used as potential drugs for the inhibition of cytochrome c peroxidase.

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Section: Resultsmentioning

confidence: 99%

Electrostatic Potential Mapped onto Electron Density Surface, ADME, Molecular Docking and Molecular Dynamics Simulations of Some Indolin-2-one Analogues as Cytochrome C Peroxidase Inhibitors

Otuokere

2024

Preprint

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“…6 Spectroscopic methods have been used to determine the structures of plant extracts. [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] More research is needed to elucidate the structures of this plant. It's often not clear how its bioactivity and its phytochemical components are related.…”

Section: Introductionmentioning

confidence: 99%

Isolation and Characterization of a Novel Tertiary Substituted Amine from the Leaves of Sarcophrynium brachystachys (Benth.) K Schum

2023

TJNPR

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Sarcophrynium brachyatachys, commonly known as Yoruba soft cane or the praying plant, is traditionally used for packaging food items. Only a few natives recognize the usefulness of the leaves for the treatment of cough and bronchitis in herbal medicine. This study was designed to isolate and characterize a bioactive component. Successful percolation was carried out with 96 percent ethanol to get the crude extract. Afterwards, fractionation was carried out using chloroform and distilled water in a ratio of 1:1. The chloroform fraction was further fractionated with methanol and n-hexane. Column chromatography was carried out on the methanol portion of the extract with organic solvents of different polarities to isolate a pure compound, which was ascertained by thin layer chromatography. The isolated component was characterized based on FT-IR, 1 H and 13 C NMR spectra, DEPT-135, HSQC, COSY and mass spectrometry. FTIR spectrum revealed a weakly intense peak at 3100 cm -1 , which is typical of aromatic C-H. The 1 HNMR spectrum of showed the chemical shift of six member ring aromatic protons as doublets at 7.23 ppm (1H, d), 7.27 ppm (1H, d), and 7.32 ppm (1H, d). The methine tertiary amine proton signal was observed at 3.26 ppm. In the 13 CNMR spectrum, the tertiary methine amine carbon was observed at 62.62 ppm, while the tertiary methyl amine carbon resonated at 56.87 ppm. The isolated compound was identified as a tertiary substituted amine with the name 5-(2-(secbutyl)phenoxy)-N-(1-ethoxypropyl)-6-(2-isobuthyl-2,3-dimetylcyclopropoxy)-N-methyldec-1en-2-amine.

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Phytochemical profiling and antioxidant activity assessment of Bellevalia pseudolongipes via liquid chromatography-high-resolution mass spectrometry

Yolbaş

2024

PeerJ

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Background Plant-derived drugs are often preferred over synthetic drugs because of their superior safety profiles. Phenolic compounds and flavonoids—major plant components—possess antioxidant properties. Limited research has been conducted on the bioactive compounds and biochemical properties of Bellevalia pseudolongipes (Asparagaceae), an important pharmacological species endemic to Turkey. Therefore, the chemical composition and antioxidant properties of B. pseudolongipes were investigated in this study. Methods The chemical composition of B. pseudolongipes was analyzed using liquid chromatography-high-resolution mass spectrometry, and radical scavenging and antioxidant activities were evaluated using DPPH (2,2-diphenyl-1-picrylhydrazyl) and ABTS (2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid)) tests. Results Thirty-eight compounds were identified, including trans-cinnamic acid, caffeic acid, vitexin, schaftoside, orientin, and narirutin. B. pseudolongipes showed high antioxidant activity in antioxidant activity tests. Conclusion These findings provide novel insights into the potential utility of B. pseudolongipes in the pharmaceutical, food, and cosmetics industries, highlighted by its significant antioxidant capacity.

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GC-MS Profiling and In Silico Studies to Identify Potential SARS-CoV-2 Nonstructural Protein Inhibitors from Psidium guajava

Cited by 3 publications

References 11 publications

Electrostatic Potential Mapped onto Electron Density Surface, ADME, Molecular Docking and Molecular Dynamics Simulations of Some Indolin-2-one Analogues as Cytochrome C Peroxidase Inhibitors

Electrostatic Potential Mapped onto Electron Density Surface, ADME, Molecular Docking and Molecular Dynamics Simulations of Some Indolin-2-one Analogues as Cytochrome C Peroxidase Inhibitors

Isolation and Characterization of a Novel Tertiary Substituted Amine from the Leaves of Sarcophrynium brachystachys (Benth.) K Schum

Phytochemical profiling and antioxidant activity assessment of Bellevalia pseudolongipes via liquid chromatography-high-resolution mass spectrometry

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