Your browser doesn't support javascript.
In silico screening of FDA approved drugs reveals ergotamine and dihydroergotamine as potential coronavirus main protease enzyme inhibitors.
Gurung, Arun Bahadur; Ali, Mohammad Ajmal; Lee, Joongku; Abul Farah, Mohammad; Al-Anazi, Khalid Mashay.
  • Gurung AB; Department of Basic Sciences and Social Sciences, North-Eastern Hill University, Shillong 793022, Meghalaya, India.
  • Ali MA; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
  • Lee J; Department of Environment and Forest Resources, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon 34134, Republic of Korea.
  • Abul Farah M; Genetics Laboratory, Department of Zoology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
  • Al-Anazi KM; Genetics Laboratory, Department of Zoology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
Saudi J Biol Sci ; 27(10): 2674-2682, 2020 Oct.
Article in English | MEDLINE | ID: covidwho-592194
Semantic information from SemMedBD (by NLM)
1. Viral Genome PART_OF Genus: Coronavirus
Subject
Viral Genome
Predicate
PART_OF
Object
Genus: Coronavirus
2. Pharmaceutical Preparations TREATS Human coronavirus
Subject
Pharmaceutical Preparations
Predicate
TREATS
Object
Human coronavirus
3. Vaccines TREATS Human coronavirus
Subject
Vaccines
Predicate
TREATS
Object
Human coronavirus
4. Peptide Hydrolases AFFECTS Transcriptio
Subject
Peptide Hydrolases
Predicate
AFFECTS
Object
Transcriptio
5. Peptide Hydrolases AFFECTS Virus Replication
Subject
Peptide Hydrolases
Predicate
AFFECTS
Object
Virus Replication
6. cysteine compared_with inhibitors
Subject
cysteine
Predicate
compared_with
Object
inhibitors
7. Viral Genome PART_OF Genus: Coronavirus
Subject
Viral Genome
Predicate
PART_OF
Object
Genus: Coronavirus
8. Pharmaceutical Preparations TREATS Human coronavirus
Subject
Pharmaceutical Preparations
Predicate
TREATS
Object
Human coronavirus
9. Vaccines TREATS Human coronavirus
Subject
Vaccines
Predicate
TREATS
Object
Human coronavirus
10. Peptide Hydrolases AFFECTS Transcription, Genetic
Subject
Peptide Hydrolases
Predicate
AFFECTS
Object
Transcription, Genetic
11. Peptide Hydrolases AFFECTS Virus Replication
Subject
Peptide Hydrolases
Predicate
AFFECTS
Object
Virus Replication
12. cysteine compared_with inhibitors
Subject
cysteine
Predicate
compared_with
Object
inhibitors
ABSTRACT
Coronaviruses with the largest viral genomes are positive-sense RNA viruses associated with a history of global epidemics such as the severe respiratory syndrome (SARS), the Middle East respiratory syndrome (MERS) and recently the coronavirus disease 2019 (COVID-19). There has been no vaccines or drugs available for the treatment of human coronavirus infections to date. In the present study, we have explored the possibilities of FDA approved drugs as potential inhibitors of the coronavirus main protease, a therapeutically important drug target playing a salient role in the maturation and processing of the viral polyproteins and are vital for viral replication and transcription. We have used molecular docking approach and have successfully identified the best lead molecules for each enzyme target. Interestingly, the anti-migraine drugs such as ergotamine and its derivative, dihydroergotamine were found to bind to all the three target enzymes within the Cys-His catalytic dyad cleft with lower binding energies as compared to the control inhibitors (α-ketoamide 13b, SG85 and GC813) and the molecules are held within the pocket through a good number of hydrogen bonds and hydrophobic interactions. Hence both these lead molecules can be further taken for wet-lab experimentation studies before repurposing them as anti-coronaviral drug candidates.
Keywords

Full text: Available Collection: International databases Database: MEDLINE Type of study: Diagnostic study / Prognostic study / Screening study Topics: Vaccines Language: English Journal: Saudi J Biol Sci Year: 2020 Document Type: Article Affiliation country: J.sjbs.2020.06.005

Similar

MEDLINE

...
LILACS

LIS


Full text: Available Collection: International databases Database: MEDLINE Type of study: Diagnostic study / Prognostic study / Screening study Topics: Vaccines Language: English Journal: Saudi J Biol Sci Year: 2020 Document Type: Article Affiliation country: J.sjbs.2020.06.005