1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach

Bakri, Youness El; Mohamed, Shaaban K.; Kandasamy, Saravanan; Ahmad, Sajjad; Mahmoud, Ahmed A.; Abdel-Raheem, Shaban A. A.; El‐Sayed, Wael M.; Mague, Joel T.; Said, Souraya Goumri

doi:10.1016/j.jksus.2023.102628

Cited by 24 publications

(6 citation statements)

References 31 publications

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“…Data are average of a minimum of five fruits per treatment and evaluated statistically by the calculation of averages + standard deviation or ANOVA and mean separation by Duncan’s multiple range tests at the 5% level of significance. This work confirms that there are different applications for bioactive compounds in agriculture and other fields which is reflected in many papers that have been published before. − Also, it is interesting to clarify that the importance of this paper and other agricultural research lies in their significant contribution in solving worldwide concerns, including food security, environmental sustainability, and economic development. − …”

Section: Methodssupporting

confidence: 75%

Effect of Exogenous Application of Gibberellic Acid (GA3) on Seed Size and Fruit Quality of Prickly Pear Cactus (Opuntia ficus-indica)

Abo-El-Ez,

El-Shenawi,

Hussien

et al. 2023

ACS Agric. Sci. Technol.

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The present work includes studying the effect of different concentrations of gibberellic acid (GA3, 100, 300, and 500 ppm) on seed and quality fruit development in the prickly pear cactus plant. Seeds are known to be essential for normal growth of fruits. Indeed, the fruit size and shape are determined by the seed number and distribution. The fruits may contain both normal and aborted seeds, and in some cases, aborted ones may be able to partially contribute to the pulp tissue regeneration. For achieving the purpose of reducing the seed size and improving the fruit quality, treatments comprising GA3 spray were applied on the floral bud between 5:30 and 8:30 a.m. at different stages [stage 1: buds were 1 to 1.5 cm in diameter (3 days from anthesis); stage 2: buds were 1.5 to 2.0 cm in diameter and slightly rounded at the apex (7 days from anthesis); stage 3: buds were of similar diameter as stage 2 but more rounded at the apex due to internal development of floral parts (9 days from anthesis)] and twice subsequently at intervals of 21 days. Different GA3 concentrations were tested for their ability to produce well-formed and seedless fruits. Spray with different concentrations of GA3 (0, 100, 300, and 500 ppm) was applied on the research farm at the Sohag University in southern Egypt. GA3 application allowed ovules of all treated flowers to give partially developed seeds that were able to ensure sufficient support for fruit development. In this way, emasculation is not necessary to produce GA3-mediated parthenocarpic cactus fruits. The results indicated that spraying 500 ppm of GA3 on floral buds was the most effective way to reduce the number of seeds in prickly pear fruits; however, it led to producing less marketable fruits compared to spraying with a concentration of 100 ppm. This fruit is closest in size to the untreated fruit and has the greatest market value.

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Section: Methodssupporting

confidence: 75%

Effect of Exogenous Application of Gibberellic Acid (GA3) on Seed Size and Fruit Quality of Prickly Pear Cactus (Opuntia ficus-indica)

Abo-El-Ez,

El-Shenawi,

Hussien

et al. 2023

ACS Agric. Sci. Technol.

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“…The lower the E g value, the easier the electron movement from HOMO to LUMO, where HOMO refers to bonding characteristics and LUMO relates to antibonding characteristics, and so E g affects molecular stability . In pharmacological and biological research, the HOMO–LUMO excitation gaps are widely used to evaluate the degree of ICT and the lowering of the energy gap enhances molecular biological activity …”

Section: Resultsmentioning

confidence: 99%

“…56 In pharmacological and biological research, the HOMO−LUMO excitation gaps are widely used to evaluate the degree of ICT and the lowering of the energy gap enhances molecular biological activity. 57 The FMOs of all molecules are shown in Figure 4 with their values in Table S1. The E g values are in the range of 3.590− 5.167 eV.…”

Section: Antibacterial Assaysmentioning

confidence: 99%

New Pyrimidinone Bearing Aminomethylenes and Schiff Bases as Potent Antioxidant, Antibacterial, SARS-CoV-2, and COVID-19 Main Protease M^Pro Inhibitors: Design, Synthesis, Bioactivities, and Computational Studies

Sarfraz,

Ayyaz,

Rauf

et al. 2024

ACS Omega

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New 2-thioxopyrimidinone derivatives (A1−A10) were synthesized in 87−96% yields via a simple three-component condensation reaction. These compounds were screened extensively through in vitro assays for antioxidant and antibacterial investigations. The DPPH assays resulted in the excellent potency of A6−A10 as antioxidants with IC 50 values of 0.83 ± 0.125, 0.90 ± 0.77, 0.36 ± 0.063, 1.4 ± 0.07, and 1.18 ± 0.06 mg/mL, which were much better than 1.79 ± 0.045 mg/mL for the reference ascorbic acid. These compounds exhibited better antibacterial potency against

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“…Properties like optimization energy, dipole moment, Gibbs free energy and electronegativity can be calculated by this technique. [14][15][16] DFT approach was used to calculate the energies of frontier molecular orbitals, optimised geometry and electronic structure of the hormones individually and and with specific amino acids, interacted with the docked hormones. Gaussian 16 was used to perform DFT calculations.…”

Section: Density Functional Theory Calculationsmentioning

confidence: 99%

A Theoretical Study To Understand the Impact of Mpro of nCoV on the Hormones

Babu Singh,

Himani,

Yadav

et al. 2024

ChemistrySelect

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Amidst the unprecedented 2019 coronavirus outbreak and the substantial loss of lives due to the scarcity of information about the virus and lack of viable drugs, understanding the impact of the nCoV Main Protease (Mpro) on the endocrine system has emerged as a critical topic to pursue. This study explores the potential interactions between four key hormones (cortisol, cortisone, estradiol, and estrone) and the Mpro of nCoV using various in‐silico methodologies. Density Functional Theory (DFT) calculations scrutinized the electron density delocalization of these hormones. Through molecular docking, the molecular‐level binding of Mpro of nCoV with these hormones was studied, revealing cortisol as the hormone exhibiting the most promising binding affinity (−100.05 kcal/mol). Furthermore, molecular dynamics (MD) simulations, emulating human body conditions at distinct temperatures, were employed to study the implications of these interactions. The study analysed the various trajectories such as root mean square deviation (RMSD), root mean square fluctuations (RMSF), radius of gyration (Rg), and H‐bond trajectories to understand the potential impact on biological systems. The findings demonstrate the binding potential of the Mpro of nCoV with these hormones, raising plausible concerns regarding consequential physiological changes within the human body.

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1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach

Cited by 24 publications

References 31 publications

Effect of Exogenous Application of Gibberellic Acid (GA3) on Seed Size and Fruit Quality of Prickly Pear Cactus (Opuntia ficus-indica)

Effect of Exogenous Application of Gibberellic Acid (GA3) on Seed Size and Fruit Quality of Prickly Pear Cactus (Opuntia ficus-indica)

New Pyrimidinone Bearing Aminomethylenes and Schiff Bases as Potent Antioxidant, Antibacterial, SARS-CoV-2, and COVID-19 Main Protease M^Pro Inhibitors: Design, Synthesis, Bioactivities, and Computational Studies

A Theoretical Study To Understand the Impact of Mpro of nCoV on the Hormones

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1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach

Cited by 24 publications

References 31 publications

Effect of Exogenous Application of Gibberellic Acid (GA3) on Seed Size and Fruit Quality of Prickly Pear Cactus (Opuntia ficus-indica)

Effect of Exogenous Application of Gibberellic Acid (GA3) on Seed Size and Fruit Quality of Prickly Pear Cactus (Opuntia ficus-indica)

New Pyrimidinone Bearing Aminomethylenes and Schiff Bases as Potent Antioxidant, Antibacterial, SARS-CoV-2, and COVID-19 Main Protease MPro Inhibitors: Design, Synthesis, Bioactivities, and Computational Studies

A Theoretical Study To Understand the Impact of Mpro of nCoV on the Hormones

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Product

Resources

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New Pyrimidinone Bearing Aminomethylenes and Schiff Bases as Potent Antioxidant, Antibacterial, SARS-CoV-2, and COVID-19 Main Protease M^Pro Inhibitors: Design, Synthesis, Bioactivities, and Computational Studies