Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors

Akhtar, Ammara; Hussain, Waqar; Rasool, Nouman

doi:10.11144/javeriana.sc24-3.artf

Cited by 23 publications

(12 citation statements)

References 37 publications

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“…The study of the raw materials used in the preparation of PHR will use the findings as appropriate control measures of consistency. The presence of saponins and tannins in POLH extract contribute to the susceptibility of MQ larvae and act as a killing agent (Abou-Elnaga, 2015;Goc and rath, 2016;Sharifi-Rad et al, 2017;Villaba et al, 2017;Akhtar et al, 2019;Nayak et al, 2020). POLH extract's mortality effect on MQ larvae is because of the presence of saponins and tannin molecules in our study.…”

Section: Resultssupporting

confidence: 47%

Activity of Polyherbal Formulated Mosquito Liquid Vaporizer Against Culex quinquefasciatus

Babu¹,

Ashok²,

Nivedhini³

et al. 2021

IJZI

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This is the first report on larvicidal and repellent practises in polyherbal repellent (PHR) formulation BIHER01 (Bharath Institute for Higher Education and Research 01) and its components. Our findings showed that polyherbal (POLH) extracts are promising and noteworthy larvicides for Culex quinquefasciatus which can be linked to polyphenols such as flavonoids, phenols, tannins, alkaloids, saponins, terpenoids, tri-terpenoids, glycosides, cardiac glycosides, protein, carbohydrates, acids and steroids. Based on the time periods used, either a synergist or an antagonistic effect of the phytoconstituents was observed against larvae. On the other hand, owing to its high potential for repellence, PHR was known as an active repellent for Culex quinquefasciatus. Nevertheless, further studies are necessary to establish the contribution to mode of action and repellence of the major and minor elements of POLH extract.

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Section: Resultssupporting

confidence: 47%

Activity of Polyherbal Formulated Mosquito Liquid Vaporizer Against Culex quinquefasciatus

Babu¹,

Ashok²,

Nivedhini³

et al. 2021

IJZI

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“…In silico methods use computational approaches that are cost-effective and are predictive methods for chemical compounds before carrying out a scientific laboratory experiment [15]. Computational tools have a lot of worth today [16][17][18][19][20]. Meaningful outcomes coming from these computational tools give us basic research in the biomedical regime.…”

mentioning

confidence: 99%

Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study

2020

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At the end of December 2019, a novel strain of coronavirus, given the name of 2019-nCoV, emerged for exhibiting symptoms of severe acute respiratory syndrome. The virus is spreading rapidly in China and around the globe, affecting thousands of people leading to a pandemic. To control the mortality rate associated with the 2019-nCoV, prompt steps are needed. Until now there is no effective treatment or drug present to control its life-threatening effects in the humans. The scientist is struggling to find new inhibitors of this deadly virus. In this study, to identify the effective inhibitor candidates against the main protease (Mpro) of 2019-nCoV, computational approaches were adopted. Phytochemicals having immense medicinal properties as ligands were docked against the Mpro of 2019-nCoV to study their binding properties. ADMET and DFT analyses were also further carried out to analyze the potential of these phytochemicals as an effective inhibitor against Mpro of 2019-nCoV.

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“…In this way, a list of plants and their phytochemicals was screened while the 3D structures of ligands were downloaded from PubChem in SDF format and later converted into PDB by using Chimera. For those, whose structure was not available in PubChem, the structures were sketched manually in ACD ChemSketch [20][21][22][23][24][25][26] [24]. The protein structure was downloaded from RCSB under the PDB ID: 6VSB, which was the structure of spike glycoprotein of SARS-CoV-2, while for docking, the grid was designed targeting HR1 domain (912-984 residues), only.…”

Section: Collection and Preparation Of Ligands And Receptormentioning

confidence: 99%

Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies

Majeed

Hussain

Yasmin

et al. 2021

BioMed Research International

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The recent COVID-19 pandemic has impacted nearly the whole world due to its high morbidity and mortality rate. Thus, scientists around the globe are working to find potent drugs and designing an effective vaccine against COVID-19. Phytochemicals from medicinal plants are known to have a long history for the treatment of various pathogens and infections; thus, keeping this in mind, this study was performed to explore the potential of different phytochemicals as candidate inhibitors of the HR1 domain in SARS-CoV-2 spike protein by using computer-aided drug discovery methods. Initially, the pharmacological assessment was performed to study the drug-likeness properties of the phytochemicals for their safe human administration. Suitable compounds were subjected to molecular docking to screen strongly binding phytochemicals with HR1 while the stability of ligand binding was analyzed using molecular dynamics simulations. Quantum computation-based density functional theory (DFT) analysis was constituted to analyze the reactivity of these compounds with the receptor. Through analysis, 108 phytochemicals passed the pharmacological assessment and upon docking of these 108 phytochemicals, 36 were screened passing a threshold of -8.5 kcal/mol. After analyzing stability and reactivity, 5 phytochemicals, i.e., SilybinC, Isopomiferin, Lycopene, SilydianinB, and Silydianin are identified as novel and potent candidates for the inhibition of HR1 domain in SARS-CoV-2 spike protein. Based on these results, it is concluded that these compounds can play an important role in the design and development of a drug against COVID-19, after an exhaustive in vitro and in vivo examination of these compounds, in future.

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Probing the Pharmacological Binding Properties, and Reactivity of Selective Phytochemicals as Potential HIV-1 protease Inhibitors

Cited by 23 publications

References 37 publications

Activity of Polyherbal Formulated Mosquito Liquid Vaporizer Against Culex quinquefasciatus

Activity of Polyherbal Formulated Mosquito Liquid Vaporizer Against Culex quinquefasciatus

Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study

Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies

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