Modern drug discovery applications for the identification of novel candidates for COVID-19 infections

doi:10.1016/j.amsu.2022.104125

Review

. 2022 Aug:80:104125.

doi: 10.1016/j.amsu.2022.104125. Epub 2022 Jul 12.

Modern drug discovery applications for the identification of novel candidates for COVID-19 infections

Isha Rani¹, Avjit Kalsi², Gagandeep Kaur³, Pankaj Sharma⁴, Sumeet Gupta¹, Rupesh K Gautam², Hitesh Chopra⁵, Shabana Bibi^{6

7}, Syed Umair Ahmad⁸, Inderbir Singh⁵, Manish Dhawan^{9

10}, Talha Bin Emran^{11

12}

Affiliations

¹ MM College of Pharmacy, Maharishi Markandeshwar (Deemed to be University), Mullana, Haryana, India.
² MM School of Pharmacy, MM University, Sadopur, Ambala, Haryana, India.
³ Chitkara School of Pharmacy, Chitkara University-Baddi, Himachal Pradesh, India.
⁴ Apotex Research Pvt. Ltd, Bangalore, Karnataka, India.
⁵ Department of Pharmaceutics, Chitkara College of Pharmacy, Chitkara University, Punjab, India.
⁶ Yunnan Herbal Laboratory, College of Ecology and Environmental Sciences, Yunnan University, Kunming, 650091, Yunnan, China.
⁷ The International Joint Research Center for Sustainable Utilization of Cordyceps Bioresources in China and Southeast Asia, Yunnan University, Kunming, 650091, Yunnan, China.
⁸ Department of Bioinformatics, Hazara University, Mansehra, Pakistan.
⁹ Department of Microbiology, Punjab Agricultural University, Ludhiana, 141004, Punjab, India.
¹⁰ Trafford College, Altrincham, Manchester, WA14 5PQ, UK.
¹¹ Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4381, Bangladesh.
¹² Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, 1207, Bangladesh.

PMID: 35845863
PMCID: PMC9273307
DOI: 10.1016/j.amsu.2022.104125

Review

Modern drug discovery applications for the identification of novel candidates for COVID-19 infections

Isha Rani et al. Ann Med Surg (Lond). 2022 Aug.

. 2022 Aug:80:104125.

doi: 10.1016/j.amsu.2022.104125. Epub 2022 Jul 12.

Authors

Affiliations

¹ MM College of Pharmacy, Maharishi Markandeshwar (Deemed to be University), Mullana, Haryana, India.
² MM School of Pharmacy, MM University, Sadopur, Ambala, Haryana, India.
³ Chitkara School of Pharmacy, Chitkara University-Baddi, Himachal Pradesh, India.
⁴ Apotex Research Pvt. Ltd, Bangalore, Karnataka, India.
⁵ Department of Pharmaceutics, Chitkara College of Pharmacy, Chitkara University, Punjab, India.
⁶ Yunnan Herbal Laboratory, College of Ecology and Environmental Sciences, Yunnan University, Kunming, 650091, Yunnan, China.
⁷ The International Joint Research Center for Sustainable Utilization of Cordyceps Bioresources in China and Southeast Asia, Yunnan University, Kunming, 650091, Yunnan, China.
⁸ Department of Bioinformatics, Hazara University, Mansehra, Pakistan.
⁹ Department of Microbiology, Punjab Agricultural University, Ludhiana, 141004, Punjab, India.
¹⁰ Trafford College, Altrincham, Manchester, WA14 5PQ, UK.
¹¹ Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4381, Bangladesh.
¹² Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, 1207, Bangladesh.

PMID: 35845863
PMCID: PMC9273307
DOI: 10.1016/j.amsu.2022.104125

Abstract

In early December 2019, a large pneumonia epidemic occurred in Wuhan, China. The World Health Organization is concerned about the outbreak of another coronavirus with the powerful, rapid, and contagious transmission. Anyone with minor symptoms like fever and cough or travel history to contaminated places might be suspected of having COVID-19. COVID-19 therapy focuses on treating the disease's symptoms. So far, no such therapeutic molecule has been shown effective in treating this condition. So the treatment is mostly supportive and plasma. Globally, numerous studies and researchers have recently started fighting this virus. Vaccines and chemical compounds are also being investigated against infection. COVID-19 was successfully diagnosed using RNA detection and very sensitive RT-PCR (reverse transcription-polymerase chain reaction). The evolution of particular vaccinations is required to reduce illness severity and spread. Numerous computational analyses and molecular docking have predicted various target compounds that might stop this condition. This paper examines the main characteristics of coronavirus and the computational analyses necessary to avoid infection.

Keywords: Alkaloids; COVID-19; Computational; Glycosides; In silico; Terpenoids.

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Conflict of interest statement

The authors declare that they have no conflicts of interest.

Figures

**Fig. 1**
Current status of COVID-19 around the world until May 12, 2022.

**Fig. 2**
SARS-2/COVID-19 genome structure.

**Fig. 3**
Interconnected approaches of bioinformatics helpful to find novel treatment against COVID-19 infection.

**Fig. 4**
Expected drug discovery and development (DDD) timeline for COVID-19 infections.

**Fig. 5**
Frequently used computer-aided drug design (CADD) pipeline to identify or repurpose antiviral drugs against coronavirus disease (COVID-19).

**Fig. 6**
Structural representation of various vanillin derivatives studied by Law et al. Ref [34].

See this image and copyright information in PMC

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References

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1. Singla R.K., He X., Chopra H., et al. Natural products for the prevention and control of the COVID-19 pandemic: sustainable bioresources. Front. Pharmacol. 2021;12 doi: 10.3389/FPHAR.2021.758159. - DOI - PMC - PubMed
1. Tallei T.E., Tumilaar S.G., Niode N.G., et al. Potential of plant bioactive compounds as SARS-CoV-2 main protease (Mpro) and spike (S) glycoprotein inhibitors: a molecular docking study. Scientifica. 2020;2020:6307457. doi: 10.1155/2020/6307457. - DOI - PMC - PubMed
1. Nicola M., Alsafi Z., Sohrabi C., et al. The socio-economic implications of the coronavirus pandemic (COVID-19): a review. Int. J. Surg. 2020;78 doi: 10.1016/j.ijsu.2020.04.018. - DOI - PMC - PubMed
1. Rakib A., Paul A., Chy M., et al. Biochemical and Computational Approach of Selected Phytocompounds from Tinospora crispa in the Management of COVID-19. Molecules. 2020;25:3936. doi: 10.3390/molecules25173936. - DOI - PMC - PubMed

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[1] Zhu H., Wei L., Niu P. The novel coronavirus outbreak in Wuhan, China. Glob Heal Res Policy. 2020;5(1):1–3. doi: 10.1186/S41256-020-00135-6. 2020 51. - DOI - PMC - PubMed

[2] Zhu H., Wei L., Niu P. The novel coronavirus outbreak in Wuhan, China. Glob Heal Res Policy. 2020;5(1):1–3. doi: 10.1186/S41256-020-00135-6. 2020 51. - DOI - PMC - PubMed

[3] Singla R.K., He X., Chopra H., et al. Natural products for the prevention and control of the COVID-19 pandemic: sustainable bioresources. Front. Pharmacol. 2021;12 doi: 10.3389/FPHAR.2021.758159. - DOI - PMC - PubMed

[4] Singla R.K., He X., Chopra H., et al. Natural products for the prevention and control of the COVID-19 pandemic: sustainable bioresources. Front. Pharmacol. 2021;12 doi: 10.3389/FPHAR.2021.758159. - DOI - PMC - PubMed

[5] Tallei T.E., Tumilaar S.G., Niode N.G., et al. Potential of plant bioactive compounds as SARS-CoV-2 main protease (Mpro) and spike (S) glycoprotein inhibitors: a molecular docking study. Scientifica. 2020;2020:6307457. doi: 10.1155/2020/6307457. - DOI - PMC - PubMed

[6] Tallei T.E., Tumilaar S.G., Niode N.G., et al. Potential of plant bioactive compounds as SARS-CoV-2 main protease (Mpro) and spike (S) glycoprotein inhibitors: a molecular docking study. Scientifica. 2020;2020:6307457. doi: 10.1155/2020/6307457. - DOI - PMC - PubMed

[7] Nicola M., Alsafi Z., Sohrabi C., et al. The socio-economic implications of the coronavirus pandemic (COVID-19): a review. Int. J. Surg. 2020;78 doi: 10.1016/j.ijsu.2020.04.018. - DOI - PMC - PubMed

[8] Nicola M., Alsafi Z., Sohrabi C., et al. The socio-economic implications of the coronavirus pandemic (COVID-19): a review. Int. J. Surg. 2020;78 doi: 10.1016/j.ijsu.2020.04.018. - DOI - PMC - PubMed

[9] Rakib A., Paul A., Chy M., et al. Biochemical and Computational Approach of Selected Phytocompounds from Tinospora crispa in the Management of COVID-19. Molecules. 2020;25:3936. doi: 10.3390/molecules25173936. - DOI - PMC - PubMed

[10] Rakib A., Paul A., Chy M., et al. Biochemical and Computational Approach of Selected Phytocompounds from Tinospora crispa in the Management of COVID-19. Molecules. 2020;25:3936. doi: 10.3390/molecules25173936. - DOI - PMC - PubMed

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Modern drug discovery applications for the identification of novel candidates for COVID-19 infections

Affiliations

Modern drug discovery applications for the identification of novel candidates for COVID-19 infections

Authors

Affiliations

Abstract

Conflict of interest statement

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Abstract

Conflict of interest statement

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