Discovery of Potential Phytochemicals from Carica papaya Targeting BRCA-1 in Breast Cancer Treatment

Ibrahim, Abdulwasiu; Ipinloju, Nureni; Aiyelabegan, Abdulsamad Omotayo; Alfa-Ibrahim, Abdulbaki Adio; Muhammad, S.; Oyeneyin, Oluwatoba Emmanuel

doi:10.1007/s12010-023-04473-2

Cited by 8 publications

(5 citation statements)

References 37 publications

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“…Hardness leads to high resistance in a change of electronic distribution amid a chemical reaction and vice versa for softness. Molecules possessing a large band gap usually exhibit hardness and, in turn, are more stable . Also, the polarizability can be related to chemical hardness and softness.…”

Section: Resultsmentioning

confidence: 99%

“…The energy gap between HOMO and LUMO has a substantial effect on the bioactivity and intermolecular charge transfer. The higher the energy gap, the lesser is the reactivity of the complex . Further, DFT calculations were also performed for the drug and IL interaction at different temperatures and media (gas and water).…”

Section: Resultsmentioning

confidence: 99%

“…The higher the energy gap, the lesser is the reactivity of the complex. 65 Further, DFT calculations were also performed for the drug and IL interaction at different temperatures and media (gas and water). Figures 6 and 7 depict the HOMO and LUMO and optimize the geometry of CLP, ILs, and their compensation in gaseous and water media, respectively, at 298.15 K, while that for an elevated temperature is given in Figure S1.…”

Section: Density Functional Theory (Dft)mentioning

confidence: 99%

“…Molecules possessing a large band gap usually exhibit hardness and, in turn, are more stable. 65 Also, the polarizability can be related to chemical hardness and softness. The greater the softness, the higher the polarizability will be, and so the softness of [C 10 mim][Br] is maximum among the three complexes in the gaseous state at all the four temperatures and hence exhibits maximum polarizability, whereas for the water medium, all three demonstrate similar softness and, consequently, polarizability.…”

Section: Density Functional Theory (Dft)mentioning

confidence: 99%

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Binding Study of Antibacterial Drug Ciprofloxacin with Imidazolium-Based Ionic Liquids Having Different Halide Anions: A Spectroscopic and Density Functional Theory Analysis

Siddiquee,

Parray,

Anand

et al. 2023

ACS Omega

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Herein, we have shown the interaction of an antibiotic drug ciprofloxacin (CIP) with three surface-active ionic liquids (ILs), having the same cation and different anions, namely, 1-decyl-3-methylimidazoliumtetrafluoroborate [C 10 mim][BF 4 ], 1-decyl-3-methylimidazolium bromide [C 10 mim][Br], and 1-decyl-3-methylimidazolium chloride [C 10 mim][Cl]. This study has been performed by exploiting various spectroscopic techniques such as steady-state fluorescence, time-resolved fluorescence, and UV− visible spectroscopy. The fluorescence emission study of CIP with ILs was performed at various concentrations of all the three ILs. The emission spectra of CIP decreased in the presence of ILs, suggesting complex formation between CIP−IL. The effect of different concentrations of ILs on the emission spectra of CIP was exploited in terms of quenching and binding parameters. Further, fluorescence emission study was validated by the time-resolved fluorescence technique by measuring the average lifetime (τ avg ) of CIP in the presence of all the three ILs. The τ avg value of the drug changed with the addition of ILs, which suggests complex formation between the drug and ILs. This complex formation was also confirmed by UV−visible spectroscopy results of CIP with all the three ILs. Further, for evaluating the thermodynamic parameters of the CIP−IL interactions, isothermal titration calorimetry (ITC) was performed. The ITC experiment yielded the thermodynamic parameters, ΔH (change in the enthalpy of association), ΔG (Gibbs free energy change), ΔS (entropy change), and binding constant (K a ). The binding parameters driven by ITC revealed that CIP−IL interactions are spontaneous in nature and enthalpy-driven, involving hydrophobic forces. Further, the classical density functional theory (DFT) calculations were performed, which provided deep insight for CIP−IL complex formation.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Density Functional Theory (Dft)mentioning

confidence: 99%

Section: Density Functional Theory (Dft)mentioning

confidence: 99%

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Binding Study of Antibacterial Drug Ciprofloxacin with Imidazolium-Based Ionic Liquids Having Different Halide Anions: A Spectroscopic and Density Functional Theory Analysis

Siddiquee,

Parray,

Anand

et al. 2023

ACS Omega

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“…24 Papaya contains bioactive substances, including alkaloids, flavonoids, and phenolic acids, which have been reported to exhibit various pharmacological effects, including antioxidant, anti-inflammatory, immunomodulatory, and antiviral activities. 25,26 Previous in silico studies have documented the potential therapeutic effects of papaya in various human diseases, [27][28][29] including an earlier study on identifying inhibitory compounds (e.g., luteolin) that targeted the dengue virus's NS2B/NS3 protease (DENV). 30,31 Given that ZIKV and DENV are members of the Flaviviridae family, we proposed to virtually investigate small molecules from papaya with possible targeting ZIKV NS5 protein domains, and to the best of our knowledge, no prior studies have investigated this possibility.…”

Section: Introductionmentioning

confidence: 99%

In silico screening for potential inhibitors from the phytocompounds of Carica papaya against Zika virus NS5 protein

Kumaree,

Anthikapalli,

Prasansuklab

2023

F1000Res

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Background: The Zika virus (ZIKV) infection has emerged as a global health threat. The causal reasoning is that Zika infection is linked to the development of microcephaly in newborns and Guillain-Barré syndrome in adults. With no clinically approved antiviral treatment for ZIKV, the need for the development of potential inhibitors against the virus is essential. In this study, we aimed to screen phytochemicals from papaya (Carica papaya L.) against NS5 protein domains of ZIKV. Methods: Approximately 193 phytochemicals from an online database (IMPACT) were subjected for molecular docking using AutoDock Vina against NS5-MTase protein domain (5WXB) and -RdRp domain (5UO4). Results: Our results showed that β-sitosterol, carpaine, violaxanthin, pseudocarpaine, Δ7-avenasterols, Rutin, and cis-β-carotene had the highest binding affinity to both protein domains, with β-sitosterol having the most favorable binding energy. Furthermore, ADME analysis revealed that selected compounds had good pharmacokinetic properties and were nontoxic. Conclusions: Our findings suggest that papaya-derived phytochemicals could be potential candidates for developing antiviral drugs against ZIKV. However, further experimental studies using cell lines and in vivo models are needed to validate their efficacy and safety.

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Computational identification of potential acetylcholinesterase (AChE) and monoamine oxidase-B inhibitors from Vitis vinifera: a case study of Alzheimer’s disease (AD)

Sofela,

Ibrahim,

Ogbodo

et al. 2024

In Silico Pharmacol.

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Discovery of Potential Phytochemicals from Carica papaya Targeting BRCA-1 in Breast Cancer Treatment

Cited by 8 publications

References 37 publications

Binding Study of Antibacterial Drug Ciprofloxacin with Imidazolium-Based Ionic Liquids Having Different Halide Anions: A Spectroscopic and Density Functional Theory Analysis

Binding Study of Antibacterial Drug Ciprofloxacin with Imidazolium-Based Ionic Liquids Having Different Halide Anions: A Spectroscopic and Density Functional Theory Analysis

In silico screening for potential inhibitors from the phytocompounds of Carica papaya against Zika virus NS5 protein

Computational identification of potential acetylcholinesterase (AChE) and monoamine oxidase-B inhibitors from Vitis vinifera: a case study of Alzheimer’s disease (AD)

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