Chemical system biology approach to identify multi-targeting FDA inhibitors for treating COVID-19 and associated health complications
Biswajit Naik,Venkata Satish Kumar Mattaparthi,Nidhi Gupta,Rupal Ojha,Pundarikaksha Das,Satyendra Singh,Vijay Kumar Prajapati,Dhaneswar Prusty +7 more
TLDR
Sarma et al. as mentioned in this paper carried out molecular docking studies of compounds from the FDA approved drug library and passed phase-1 drug libraries with ten therapeutic targets of COVID-19 and showed that known drugs, including nine anti-inflammatory compounds, four antibiotics, six antidiabetic compounds, and one cardioprotective compound, could effectively inhibit multiple therapeutic targets.Abstract:
In view of many European countries and the USA leading to the second wave of COVID-19 pandemic, winter season, the evolution of new mutations in the spike protein, and no registered drugs and vaccines for COVID-19 treatment, the discovery of effective and novel therapeutic agents is urgently required. The degrees and frequencies of COVID-19 clinical complications are related to uncontrolled immune responses, secondary bacterial infections, diabetes, cardiovascular disease, hypertension, and chronic pulmonary diseases. It is essential to recognize that the drug repurposing strategy so far remains the only means to manage the disease burden of COVID-19. Despite some success of using single-target drugs in treating the disease, it is beyond suspicion that the virus will acquire drug resistance by acquiring mutations in the drug target. The possible synergistic inhibition of drug efficacy due to drug-drug interaction cannot be avoided while treating COVID-19 and allied clinical complications. Hence, to avoid the unintended development drug resistance and loss of efficacy due to drug-drug interaction, multi-target drugs can be promising tools for the most challenging disease. In the present work, we have carried out molecular docking studies of compounds from the FDA approved drug library, and the FDA approved and passed phase -1 drug libraries with ten therapeutic targets of COVID-19. Results showed that known drugs, including nine anti-inflammatory compounds, four antibiotics, six antidiabetic compounds, and one cardioprotective compound, could effectively inhibit multiple therapeutic targets of COVID-19. Further in-vitro, in vivo, and clinical studies will guide these drugs' proper allocation to treat COVID-19.Communicated by Ramaswamy H. Sarma.read more
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High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases
TL;DR: Three potential inhibitors have shown the potential to activate human immune cells and thus may control the spread of human lifestyle or infectious diseases and warrant the in vitro and in vivo validation to develop it as an immunotherapeutic.
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Identification of antiviral peptide inhibitors for receptor binding domain of SARS-CoV-2 omicron and its sub-variants: an in-silico approach
Swati Singh,Hemanth Naick Banavath,Priyanka Godara,Biswajit Naik,Varshita Srivastava,Dhaneswar Prusty +5 more
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Exploring actinomycetes natural products to identify potential multi-target inhibitors against Leishmania donovani
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Rational designing of peptide-ligand conjugates-based immunotherapy for the treatment of complicated malaria.
Priyanka Godara,Biswajit Naik,Rajshree Meghwal,Rupal Ojha,Varshita Srivastava,Vijay Kumar Prajapati,Dhaneswar Prusty +6 more
TL;DR: In this paper , a peptide ligand conjugates (PLC) for treating complicated malaria using various in silico techniques was designed, which includes a natural ligand for the Plasmodium falciparum erythrocyte membrane protein 1 (PfEMP1): expressed explicitly on the surface of PfIE, and a highly immunogenic peptide derived from the commonly used peptide vaccines in malaria-endemic countries.
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