<i>In silico</i> evaluation of multispecies toxicity of natural compounds

Sripriya, N; M, Ranjith Kumar; N, Ashwin Karthick; Srinivasan, Badrinarayanan; K, Udaya Prakash N

doi:10.1080/01480545.2019.1614023

Cited by 18 publications

(3 citation statements)

References 24 publications

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“…Toxicity parameters, such as hepatotoxicity, carcinogenicity, immunogenicity, mutagenicity, and cytotoxicity were evaluated. Toxicity is important to evaluate in drug designing as it helps in determining the toxic dose in animal model studies and also lessens the number of animal model studies (Sripriya et al, 2019).…”

Section: Adme Properties Analysismentioning

confidence: 99%

Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment

Ahmad

Abbasi

Shahid

et al. 2020

Journal of Biomolecular Structure and Dynamics

107

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Nigella sativa or black seed is used as a medicinal plant around the globe. Oil and seeds have a long tradition of folklore use in various medicinal and food systems. The conventional therapeutic use of Nigella sativa, in different ways, has been reported in several studies to treat different diseases including influenza, headache, hypertension, diabetes, inflammation, eczema, fever, cough, asthma, bronchitis, and fever. Based on previously reported potential therapeutic uses of N. sativa compounds, and keeping in mind the dire need of time for the development of potent antiviral, a combined docking, ADMET properties calculation, molecular dynamics, and MM-PBSA approaches were applied in the current study to check the therapeutic potentials of N. sativa chief constituents against COVID-19. Among the studied compounds, we found that dithymoquinone (DTQ), with binding affinity of À8.6 kcal/mol compared to a positive control (chloroquine, À7.2 kcal/mol) , has the high potential of binding at SARS-CoV-2:ACE2 interface and thus could be predicted as a plausible inhibitor to disrupt viral-host interactions. Molecular dynamics simulation of 100 ns well complemented binding affinity of the compound and revealed strong stability of DTQ at the docked site. Additionally, MM-PBSA also affirms the docking results. Compound DTQ of the present study, if validated in wet lab experiments, could be used to treat COVID-19 and could serve as a lead in the future for development of more effective natural antivirals against COVID-19.

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Section: Adme Properties Analysismentioning

confidence: 99%

Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment

Ahmad

Abbasi

Shahid

et al. 2020

Journal of Biomolecular Structure and Dynamics

107

View full text Add to dashboard Cite

show abstract

“…Several parameters such as bioavailability, brain penetration, oral absorption, carcinogenicity, immunotoxicity, and human intestinal absorption properties were calculated for all active compounds. Toxicity is important to consider while developing drugs because it aids in assessing the toxic dosage in animal model experiments and reduces the number of animal model studies [ 41 , 42 ].…”

Section: Methodsmentioning

confidence: 99%

α-Amylase Inhibitory Activity of Catunaregam spinosa (Thunb.) Tirveng.: In Vitro and In Silico Studies

Timalsina

Bhusal

Devkota

et al. 2021

BioMed Research International

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α-Amylase is an enzyme involved in the breaking down of large insoluble starch molecules into smaller soluble glucose molecules. Catunaregam spinosa (Thunb.) Tirveng. (syn. Randia dumetorum (Retz.) Lam., Family: Rubiaceace) has been used as traditional medicine for the treatment of gastrointestinal problems, skin diseases, and diabetes. In this context, we studied the in vitro α-amylase inhibiting properties of methanol extracts of leaves and bark of C. spinosa. The methanol extract of bark was further fractionated into hexane, dichloromethane and ethyl acetate, and water-soluble fractions, and their α-amylase inhibitory activity was evaluated. In silico molecular docking and ADMET analysis of several compounds previously reported from the bark of C. spinosa were also performed. The in vitro α-amylase inhibition activity assay of the dichloromethane fraction of extract of bark (IC50: 77.17 ± 1.75 μg/mL) was more potent as compared to hexane and ethyl acetate fractions. The in silico molecular docking study showed that previously reported compounds from the stem bark such as balanophonin, catunaregin, β-sitosterol, and medioresinol were bounded well with the active catalytic residue of porcine pancreatic α-amylase indicating better inhibition. The ADMET analysis showed the possible drug-likeness and structure-activity relationship of selected compounds. These compounds should be studied further for their potential α-amylase inhibition in animal models.

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“…The risk of heart disease (hER risk) is an important factor; and the molecules here analysed present a medium risk. The assessment of in silico toxicity in drug planning is an important factor, as it assists in determining the toxic dose in studies with animal models and decreases the number of guinea pigs infected by the disease [88].…”

Section: Admet Predictionsmentioning

confidence: 99%

In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (M^pro) of SARS-CoV-2

Sá

Costa

et al. 2021

Molecular Simulation

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The disease outbreak caused by SARS-CoV-2 continues to rise worldwide, even in countries which have considered it controlled. As new cases appear daily, infecting millions of people and causing thousands of deaths, the current in silico study aims to investigate the imidazolic alkaloids of the species Pilocarpus microphyllus (Jaborandi) as a potential inhibitory activity against the M pro protease from SARS-CoV-2, since it plays a fundamental role in the processing of polyproteins that are translated from viral RNA. Jaborandi is distributed in some Brazilian biomes, being easily identified, yet little researched, with proven anti-inflammatory, contraceptive, anti-diabetic and gastroprotective activities. In this work, DFT calculation of thermodynamic properties, electrostatic potential surface, frontier molecular orbitals and descriptors of chemical reactivity of imidazolic alkaloids were associated with the use of molecular docking techniques, molecular dynamics and ADMET predictions. One can verify a good reactivity chemistry and energetic stability of epiisopiloturine, epiisopilosine, isopilosine and e pilosine with some residues of amino acids present in the active site of the main protease of COVID-19. In this sense, the results point out to the imidazolic alkaloids of Jaborandi as promising targets for in vitro and in vivo tests, as possible candidates for inhibitors of the enzyme M pro .

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In silico evaluation of multispecies toxicity of natural compounds

Cited by 18 publications

References 24 publications

Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment

Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment

α-Amylase Inhibitory Activity of Catunaregam spinosa (Thunb.) Tirveng.: In Vitro and In Silico Studies

In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (M^pro) of SARS-CoV-2

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In silico evaluation of multispecies toxicity of natural compounds

Cited by 18 publications

References 24 publications

Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment

Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment

α-Amylase Inhibitory Activity of Catunaregam spinosa (Thunb.) Tirveng.: In Vitro and In Silico Studies

In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (Mpro) of SARS-CoV-2

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In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (M^pro) of SARS-CoV-2