e-Pharmacophore modeling and in silico study of CD147 receptor against SARS-CoV-2 drugs.

ingentiumby ingentium

In Coronavirus Literature.

Publication date: Jun 01, 2023

Coronavirus has left severe health impacts on the human population, globally. Still a significant number of cases are reported daily as no specific medications are available for its effective treatment. The presence of the CD147 receptor (human basigin) on the host cell facilitates the severe acute respiratory disease coronavirus 2 (SARS-CoV-2) infection. Therefore, the drugs that efficiently alter the formation of CD147 and spike protein complex could be the right drug candidate to inhibit the replication of SARS-CoV-2. Hence, an e-Pharmacophore model was developed based on the receptor-ligand cavity of CD147 protein which was further mapped against pre-existing drugs of coronavirus disease treatment. A total of seven drugs were found to be suited as pharmacophores out of 11 drugs screened which was further docked with CD147 protein using CDOCKER of Biovia discovery studio. The active site sphere of the prepared protein was 101. 44, 87. 84, and 97. 17 along with the radius being 15. 33 and the root-mean-square deviation value obtained was 0. 73 A. The protein minimization energy was calculated to be -30,328. 81547 kcal/mol. The docking results showed ritonavir as the best fit as it demonstrated a higher CDOCKER energy (-57. 30) with correspond to CDOCKER interaction energy (-53. 38). However, authors further suggest in vitro studies to understand the potential activity of the ritonavir.

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Concepts Keywords
Coronavirus CD147
Daily CDOCKER
Pharmacophores COVID-19
Severe e-pharmacophore
ritonavir
SARS-CoV-2

Semantics

Type Source Name
disease VO population
disease VO effective
disease MESH infection
disease VO protein complex
disease IDO replication
pathway KEGG Coronavirus disease
disease IDO site
drug DRUGBANK Ritonavir
disease VO organization
pathway REACTOME Reproduction
disease MESH respiratory diseases
disease VO Viruses
disease MESH Middle East respiratory syndrome
disease MESH COVID 19
disease MESH death
disease IDO host
drug DRUGBANK Trestolone
disease MESH shivering
drug DRUGBANK Angiotensin II
disease VO Glycoprotein
disease MESH tumor
disease VO Bacteria
drug DRUGBANK Coenzyme M
drug DRUGBANK Gold
disease IDO production
drug DRUGBANK Azithromycin
drug DRUGBANK Hydroxychloroquine
drug DRUGBANK Chloroquine
drug DRUGBANK Lopinavir
drug DRUGBANK Nafamostat
drug DRUGBANK Famotidine
drug DRUGBANK Umifenovir
drug DRUGBANK Nitazoxanide
drug DRUGBANK Fluvoxamine
disease MESH pneumonia
disease IDO bacteriostatic
disease MESH malaria
pathway KEGG Malaria
disease VO effectiveness
disease MESH viral infection
disease IDO blood
drug DRUGBANK Dextrose unspecified form
drug DRUGBANK Phosphate ion
drug DRUGBANK Sulfate ion
disease IDO immunodeficiency
disease MESH HIV infections
pathway KEGG Drug metabolism
drug DRUGBANK Atazanavir
drug DRUGBANK Serine
disease MESH pancreatitis
drug DRUGBANK Histamine
disease MESH influenza
disease IDO process
drug DRUGBANK Darunavir
disease VO Protozoa
disease VO efficient
disease VO Rotavirus
disease MESH hepatitis
disease VO Dengue virus
drug DRUGBANK Serotonin
disease MESH obsessive compulsive disorder
disease IDO cell
drug DRUGBANK L-Valine
disease VO report
drug DRUGBANK Nonoxynol-9
drug DRUGBANK Ranitidine
disease IDO symptom
disease IDO algorithm

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