Unravelling Vitamin B12 as a potential inhibitor against SARS-CoV-2: A computational approach

• Published in: Informatics in medicine unlocked 2022, Vol.30, p.100951-100951, Article 100951
• Main Authors: Pandya, Medha, Shah, Sejal, M, Dhanalakshmi, Juneja, Tanzil, Patel, Amisha, Gadnayak, Ayushman, Dave, Sushma, Das, Kajari, Das, Jayashankar
• Format: Article
• Language: English
• Subjects: Covid-19; Drug targets; Furin; SARS-CoV-2; Vitamin B12; Vitamins
• ISSN: 2352-9148; 2352-9148
• DOI: 10.1016/j.imu.2022.100951

The new severe acute respiratory syndrome coronavirus 2(SARS-CoV-2) is the etiological agent of Coronavirus disease 2019 (COVID-19), which becomes an eventual pandemic outbreak. Lack of proper therapeutic management has accelerated the researchers to repurpose existing drugs with known preclinical and toxicity profiles, which can easily enter Phase 3 or 4 or can be used directly in clinical settings. Vitamins are necessary nutrients for cell growth, function, and development. Furthermore, they play an important role in pathogen defence via cell-mediated responses and boost immunity. Using a computational approach, we intend to identify the probable inhibitory effect of all vitamins on the drug targets of COVID-19. The computational analysis demonstrated that vitamin B12 resulted in depicting suitable significant binding with furin, RNA dependent RNA polymerase (RdRp), Main proteases (Mpro), ORF3a and ORF7a and Vitamin D3 with spike protein and vitamin B9 with non structural protein 3 (NSP3). A detailed examination of vitamins suggests that vitamin B12 may be the component that reduces virulence by blocking furin which is responsible for entry of virus in the host cell. Details from the Molecular Dynamics (MD) simulation study aided in determining vitamin B12 as a possible furin inhibitor. [Display omitted] •Vitamins illustrated significant interaction with drug targets of SARS-CoV-2 and can be used as an adjuvant.•Vitamin B12 and Vitamin B9 exhibit good binding with Furin and RNA-dependent RNA polymerase.•Spike protein conferred excellent interaction with vitamin D3.•Vitamin B12 demonstrated a more inhibitory effect on non-structural proteins whereas Vitamin D3on Structural proteins of SARS-CoV-2.