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Design and identification of novel annomontine analogues against SARS-CoV-2: An in-silico approach.
Waidha, Kamran; Saxena, Anjali; Kumar, Prashant; Sharma, Sunil; Ray, Devalina; Saha, Biswajit.
  • Waidha K; Amity Institute of Biotechnology, Amity University Uttar Pradesh, Noida, 125, 201301, India.
  • Saxena A; Amity Institute of Biotechnology, Amity University Uttar Pradesh, Noida, 125, 201301, India.
  • Kumar P; Amity Institute of Biotechnology, Amity University Uttar Pradesh, Noida, 125, 201301, India.
  • Sharma S; Chemical Engineering Department, National Tsing Hua University, Hsinchu 30013, Taiwan.
  • Ray D; Amity Institute of Biotechnology, Amity University Uttar Pradesh, Noida, 125, 201301, India.
  • Saha B; Amity Institute of Biotechnology, Amity University Uttar Pradesh, Noida, 125, 201301, India.
Heliyon ; 7(4): e06657, 2021 Apr.
Article in English | MEDLINE | ID: covidwho-1163819
ABSTRACT

AIMS:

COVID-19 has currently emerged as the major global pandemic affecting the lives of people across the globe. It broke out from Wuhan Province of China, first reported to WHO on 31st December 2019 as "Pneumonia of unknown cause". Over time more people were infected with this virus, and the only tactic to ensure safety was to take precautionary measures due to the lack of any effective treatment or vaccines. As a result of unavailability of desired efficacy for previously repurposed drugs, exploring novel scaffolds against the virus has become the need of the hour. MAIN

METHODS:

In the present study, 23 new annomontine analogues were designed representing ß-Carboline based scaffolds. A hypothesis on its role as an effective ligand was laid for target-specific binding in SARS-CoV-2. These molecules were used for molecular docking analysis against the multiple possible drug targets using the Maestro Interface. To ensure the drug safety of these molecules ADME/Tox analysis was also performed. KEY

FINDINGS:

The molecular docking analysis of the 23 novel molecules indicated the efficiency of these derivates against COVID-19. The efficiency of molecules was computed by the summation of the docking score against each target defined as LigE Score and compared against Hydroxycholoquine as a standard. Based on the docking score, the majority of the annomontine derivatives were found to have increased binding affinity with targets as compared to hydroxycholoquine.

SIGNIFICANCE:

Due to the lack of efficiency, effectiveness, and failure of already repurposed drugs against the COVID-19, the exploration of the novel scaffold that can act as effective treatment is much needed. The current study hence emphasizes the potential of Annomontine based - ß- Carboline derivatives as a potential drug candidate against COVID-19.
Keywords

Full text: Available Collection: International databases Database: MEDLINE Type of study: Prognostic study Topics: Vaccines Language: English Journal: Heliyon Year: 2021 Document Type: Article Affiliation country: J.heliyon.2021.e06657

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Full text: Available Collection: International databases Database: MEDLINE Type of study: Prognostic study Topics: Vaccines Language: English Journal: Heliyon Year: 2021 Document Type: Article Affiliation country: J.heliyon.2021.e06657