DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market‑Available Drugs against SARS‑CoV‑2

Araújo, Joabe Lima; Sousa, Lucas Aires de; Sousa, Alessandro O.; Bastos, Ruan Sousa; Santos, Gardênia Taveira; Lage, Mateus R.; Stoyanov, Stanislav R.; Passos, Ionara Nayana Gomes; Azevedo, Ricardo Bentes; Rocha, Jefferson Almeida

doi:10.21577/0103-5053.20210061

Cited by 6 publications

(4 citation statements)

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“…Several studies were conducted with the purpose of exploring the application of medicines already available on the pharmaceutical market as an alternative approach to combating SARS-CoV-2 [83]. The drugs that stand out are ombitasvir and ledispavir [84], as well as chloroquine, atazanavir, and oseltamivir [85]. Other drugs that stand out are baricitinib, molnupiravir, remdesivir, and paxlovid [86].…”

Section: Discussionmentioning

confidence: 99%

Molecular Docking and ADME-TOX Profiling of Moringa oleifera Constituents against SARS-CoV-2

Souza,

Sousa

et al. 2023

ARM

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The SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2019) etiological agent, which has a high contagiousness and is to blame for the outbreak of acute viral pneumonia, is the cause of the respiratory disease COVID-19. The use of natural products grew as an alternative treatment for various diseases due to the abundance of organic molecules with pharmacological properties. Many pharmaceutical studies have focused on investigating compounds with therapeutic potential. Therefore, this study aimed to identify potential antiviral compounds from a popular medicinal plant called Moringa oleifera Lam. against the spike, Mpro, ACE2, and RBD targets of SARS-CoV-2. For this, we use molecular docking to identify the molecules with the greatest affinity for the targets through the orientation of the ligand with the receptor in complex. For the best results, ADME-TOX predictions were performed to evaluate the pharmacokinetic properties of the compounds using the online tool pkCSM. The results demonstrate that among the 61 molecules of M. oleifera, 22 molecules showed promising inhibition results, where the compound ellagic acid showed significant molecular affinity (−9.3 kcal.mol−1) in interaction with the spike protein. These results highlight the relevance of investigating natural compounds from M. oleifera as potential antivirals against SARS-CoV-2; however, additional studies are needed to confirm the antiviral activity of the compounds.

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Section: Discussionmentioning

confidence: 99%

Molecular Docking and ADME-TOX Profiling of Moringa oleifera Constituents against SARS-CoV-2

Souza,

Sousa

et al. 2023

ARM

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“…The study employed ENFADH, which was translated into mol les (*.mol). The program automatically determined the distribution for plasma protein binding, HIA (human intestinal absorption), predicted absorption for Caco-2 cells, mutagenicity, and carcinogenicity of Benigni/Bossa rule-based methods in Toxtree to predict the toxicity qualities [49,50].…”

Section: Adme (Absorption Distribution Metabolism Excretion) Studiesmentioning

confidence: 99%

Research on Chemical Intermediates Spectral, Density functional theory calculations, molecular docking studies, antimicrobial, antioxidant, antidiabetic activities of the novel (E)-2-(3-(5-(3-nitrophenyl)furan-2- yl)acryloyl)-3,4-dihydronaphthalen-1(2H)-one

Ahamed,

Presley,

Babu

et al. 2023

Preprint

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The title molecule (E)-2-(3-(5-(3-nitrophenyl)furan-2-yl)acryloyl)-3,4-dihydronaphthalen-1(2H)-one (ENFADH) was completed by combining aromatic aldehydes with methyl ketones using Claisen-Schmidt condensation. The NMR, FTIR, and UV-visible investigations were used to characterize the novel chalcones. To determine the geometric, electronic, spectroscopic features, a theoretical model was also built using Gaussian 09 supporting basis set of B3LYP/6-311 + + G (d,p) as well as this basis set was used to performed the geometry optimization, harmonic vibration simulations, molecule electrostatic potential (MEP), frontier molecular orbitals (FMOs), and Mulliken's population analysis. A scaling factor of 0.9600 results in a attractive correspondence between the title compound vibrational spectrum and the experimental IR spectrum. In this innovative effort of this synthesized molecule gives more in-vitro research, such as anti-oxidant, antibacterial and antidiabetic tests were conducted. It revealed significant bactericidal activity with a maximum zone of inhibition of (19.0 ± 1.7mm) at 2.5 g/ml against Pseudomonas aeruginosa (ATCC 27853), presented maximum DPPH scavenging trait ranging from (30.8 ± 1.3% to 81.2 ± 1.5%) against Vitamin C. Likewise, it showed maximum H2O2 scavenging trait ranging from (37.9 ± 2.5% to 75.8 ± 6.4%) against ascorbic acid. In Anti-diabetic activities, it demonstrated α-amylase inhibition of 20.9 ± 2.4to 73.5 ± 2.3% and α-glucosidase inhibition by display activity of (23.3 ± 1.5 to 79.7 ± 1.2 U/L). In-silico molecular docking investigates using Auto Dock 4.0 showed the active pocket of the 1HD2 protein to estimate genotoxicology. By molecular docking, the title molcule exhibited a higher binding interaction energy of -6.5 (Kcal/mol) against the target 1HD2 protein. The obtained results suggest that the ADME characteristics of the examined drugs were predicted using their retention data (RM0). These early outcomes might be used to help choose new medication candidates and were shown to have no mutagenic effects when tested for toxicity.

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“…Além disso, diversos medicamentos já existentes no mercado farmacêutico e utilizados no tratamento de outras doenças estão sendo avaliados para o redirecionamento no tratamento da COVID-19. São eles: baricitinibe, atazanavir, o anticorpo monoclonal do receptor da interleucina-6 (IL-6) tocilizumabe e os medicamentos anti-influenza favipiravir e umifenovir (Araújo et al, 2021;Triggle et al, 2020).…”

Section: Prevenção E Tratamentounclassified

SARS-CoV-2: Informações e impactos

Santos

Araújo

Sousa

et al. 2021

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Em Wuhan, China, no final do ano de 2019 ocorreu um surto de pneumonia viral de causa desconhecida, até que em 7 de Janeiro de 2020 foi identificado o agente etiológico desta doença pelo Centro Chinês de Controle e Prevenção de Doenças (CDC), em que se tratava de uma Síndrome Respiratória Aguda Grave por Coronavírus 2 (SARS-CoV-2) conhecida como coronavírus 19 (COVID-19). Esse vírus já infectou até o dia 01 de junho de 2021 cerca de 170.814.464 pessoas, levando 3.551.884 a óbito, além de gerar uma série de problemas sociais e econômicos no mundo. Assim, este estudo teve como objetivo documentar informações referentes ao SARS-CoV-2 contidas na literatura cientifica, bem como, os impactos gerados na sociedade pelo novo coronavírus. As buscas foram realizadas nas bases de dados: PubMed/MEDLINE, SciELO e BVS utilizando filtro de buscas de artigos a partir de Dezembro de 2019 a Maio de 2021, que são os meses que compreendem de estudos referente ao SARS-CoV-2. As buscas bibliográficas foram realizadas no mês de Maio de 2021 utilizando os descritores “COVID-19 and Impacts”, “COVID-19 and Information”, “Complication and COVID-19” e “COVID-19 and Fake News”. Foram levados em considerações apenas achados no idioma inglês (americano e britânico). Dessa forma, esperamos que este estudo reforce o conhecimento dos leitores com informações sobre a COVID-19 e seus impactos na sociedade, também se almeja mensurar e identificar o vasto material cientifico que já temos disponível na literatura.

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DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market‑Available Drugs against SARS‑CoV‑2

Cited by 6 publications

References 1 publication

Molecular Docking and ADME-TOX Profiling of Moringa oleifera Constituents against SARS-CoV-2

Molecular Docking and ADME-TOX Profiling of Moringa oleifera Constituents against SARS-CoV-2

Research on Chemical Intermediates Spectral, Density functional theory calculations, molecular docking studies, antimicrobial, antioxidant, antidiabetic activities of the novel (E)-2-(3-(5-(3-nitrophenyl)furan-2- yl)acryloyl)-3,4-dihydronaphthalen-1(2H)-one

SARS-CoV-2: Informações e impactos

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