Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study

Autor:	Gilbert Boadu Ampomah, Caleb Nketia Mensah, Edward Ntim Gasu, Lois Kwane Kyei, Jehoshaphat Oppong Mensah, Caleb Impraim Aboagye, Lawrence Sheringham Borquaye, Philipina Acheampong, Margaret Amerley Amarh, Abigail Kusiwaa Adomako, David Batsa Mormor, Michael Commodore, Daniel Nartey
Rok vydání:	2020
Předmět:	0301 basic medicine Article Subject Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) medicine.medical_treatment In silico Cryptolepis sanguinolenta RNA-dependent RNA polymerase 02 engineering and technology General Biochemistry Genetics and Molecular Biology 03 medical and health sciences chemistry.chemical_compound RNA polymerase medicine Protease General Immunology and Microbiology biology Cryptolepis General Medicine 021001 nanoscience & nanotechnology biology.organism_classification Virology 030104 developmental biology chemistry Medicine 0210 nano-technology Betacoronavirus
Zdroj:	BioMed Research International, Vol 2020 (2020)
ISSN:	2314-6141 2314-6133
DOI:	10.1155/2020/5324560
Popis:	The ongoing global pandemic caused by the human coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has infected millions of people and claimed hundreds of thousands of lives. The absence of approved therapeutics to combat this disease threatens the health of all persons on earth and could cause catastrophic damage to society. New drugs are therefore urgently required to bring relief to people everywhere. In addition to repurposing existing drugs, natural products provide an interesting alternative due to their widespread use in all cultures of the world. In this study, alkaloids from Cryptolepis sanguinolenta have been investigated for their ability to inhibit two of the main proteins in SARS-CoV-2, the main protease and the RNA-dependent RNA polymerase, using in silico methods. Molecular docking was used to assess binding potential of the alkaloids to the viral proteins whereas molecular dynamics was used to evaluate stability of the binding event. The results of the study indicate that all 13 alkaloids bind strongly to the main protease and RNA-dependent RNA polymerase with binding energies ranging from -6.7 to -10.6 kcal/mol. In particular, cryptomisrine, cryptospirolepine, cryptoquindoline, and biscryptolepine exhibited very strong inhibitory potential towards both proteins. Results from the molecular dynamics study revealed that a stable protein-ligand complex is formed upon binding. Alkaloids from Cryptolepis sanguinolenta therefore represent a promising class of compounds that could serve as lead compounds in the search for a cure for the corona virus disease.
Databáze:	OpenAIRE
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