ADME predictions and molecular docking study of some compounds and drugs as potential inhibitors of COVID-19 main protease: A virtual study as comparison of computational results

Adenoidectomy is one of the most common surgeries performed in children. The tongue depressor is being routinely used during adenoidectomy exerts high mechanical pressure on the tongue. We aimed to discover tongue swelling created by the compression of tongue depressor by using ultrasonography (USG) in pediatric patients who were undertaken adenoidectomy. Thirty-four patients who were undertaken adenoidectomy were involved in the study group. In the control group, 33 patients who were undertaken pediatric surgery were involved. The tongue surface area (TSA) measurement was achieved for two times. In the study group, TSA1 was performed immediately following intubation, prior to the installment of the tongue depressor, TSA2 was performed following the removal of the tongue depressor however prior to extubation. In the control group, TSA1 was performed immediately following intubation, TSA2 was performed prior to extubation. An important correlation was noticed among the severity of tongue swelling (defined as TSA2 - TSA1 ) (P = 0.000) and tongue depressor. Tongue depressor may provoke tongue swelling in adenoidectomy procedures that can be shown with USG. This tongue swelling seems to be a result of the pressure applied by the tongue depressor. Tongue depressor related tongue swelling may cause respiratory complications in patients with already restricted airway passage even if the patients are fully awake. The tongue swelling in pediatric patients under adenoidectomy surgeries was demonstrated for the first time in the literature by USG.

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1. Chen Y, Liu Q, Guo D. Emerging coronaviruses: Genome structure, replication, and pathogenesis, J Med Virol. 2020;92:418-23.

2. De Wilde AH, Snijder EJ, Kikkert M, et al. Host factors in coronavirus replication, roles of host gene and non-coding RNA expression in virus infection. Springer. 2017;1-42.

3. Wang LF, Shi ZL, Zhang SY, et al. Review of bats and SARS, Emerg Infect Dis. 2006;12:1834-40.

4. Ge XY, Li JL, Yang XL, et al. Isolation and characterization of a bat SARSlike coronavirus that uses the ACE2 receptor, Nature. 2013;503:535.

5. Shi J, Wen Z, Zhong G, et al. Susceptibility of ferrets, cats, dogs, an d other domesticated animals to SARS–coronavirus 2, Science. 2020;7015.

6. Zhang Q, Zhang H, Huang K, et al. SARS-CoV-2 neutralizing serum antibodies in cats: a serological investigation. Bio Rxiv. 2020;021196.

7. Qiu-Hua Y. Li HM, Wang N, et al. New coronavirus-infected pneumonia engulfs wuhan, span style='display:none'>8 Asian Toxicol Res. 2020:2;1-7.

8. Chen X. Xu P, Wang J, et al. Evolution of the novel coronavirus from the ongoing Wuhan outbreak and modeling of its spike protein for risk of human transmission, Science China. Life Sci. 2020:23;457-60.

9. Guarner J. Three emerging coronaviruses in two decades. Am J Clin Pathol. 2020;153:420-1.

10. Liu C, Zhou Q, Li Y, et al. Research and development on therapeutic agents and vaccines for COVID-19 and related human coronavirus diseases. ACS Cent Sci. 2020:6;315-31.

11. Uddin M, Mustafa F, Rizvi TA, et al. SARS-CoV-2/COVID-19: Viral genomics, epidemiology, vaccines, and therapeutic interventions. Viruses. 2020:12;526.

12. Serdar D, Busecan A, Berna D, et al. Screening of clinically approved and investigation drugs as potential inhibitors of COVID-19 main protease. A Virtual Drug Repurposing Study. 2020.

13. Li G, De Clercq E. Therapeutic options for the 2019 novel coronavirus (2019-nCoV), Nature reviews. Drug discovery. 2020:19;149-50.

14. Khaerunnisa S, Kurniawan H, Awaluddin R, et al. Soetjipto, potential inhibitor of COVID-19 main protease (Mpro) from several medicinal plant compounds by molecular docking study, Prepr. Online: 13 March 2020.

15. Corsello SM, Bittker JA, Liu Z, et al. The drug repurposing hub: a nextgeneration drug library and information resource, Nature medicine. 2017:23;405-8.

16. Adams CP, Brantner VV. Estimating the cost of new drug development: is it really $802 million? Health Affairs. 2006:25;420-8.

17. Jin Z, Du X, Xu Y, et al. Structure of Mpro from COVID-19 virus and discovery of its inhibitors. Nature. 2020.

18. Kaitin, KI. Obstacles and opportunities in new drug development, Clin Pharmacol Ther. 2008:83;210-2.

19. Pires DEV, Blundell TL, Ascher DB, pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem. 2015:58:4066-72.

20. Mishra S, Dahima R. In vitro adme studies of tug-891, a gpr-120 inhibitor using swiss adme predictor, J Drug Delivery Therapeutics. 2019:9-2:366-9.

21. Daina A, Michielin O, Zoete V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules, Scientific Reports. 2017:7;42717.

22. Morris GM, Huey R, Lindstrom W, et al. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility, J Comput Chem. 2009:30;2785-91.

23. Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading, J Comput Chem. 2010:31;455-61.

24. Huang C, Wang Y, Li X, et al. Clinical features of patients infected with 2019 novel coronavirus in Wuhan, China. Lancet. 2020:395;497-506.

25. Peiris JSM, Chu CM, Cheng VCC, et al. Clinical progression and viral load in a community outbreak of coronavirus-associated SARS pneumonia: a prospective study. Lancet . 2003:361;1767-72.

26. Yeleswaram S, Smith P, Burn T, et al. Inhibition of cytokine signaling by ruxolitinib and implications for COVID-19 treatment, Clin Immunol. 2020:108517.

27. Chen L, Xiong J, Bao L, Shi Y. Convalescent plasma as a potential therapy for COVID-19, Lancet Infect Dis. 2020:20;398-400.

28. Holshue ML, DeBolt C, Lindquist S, et al. First case of 2019 novel coronavirus in the United States, N Engl J Med. 2020;382:929-36.

29. Cortegiani A, Ingoglia G, Ippolito M, et al. A systematic review on the efficacy and safety of chloroquine for the treatment of COVID-19, J Crit Care. 2020;57:279-83.

30. Colson P, Rolain JM, Raoult D. Chloroquine for the 2019 novel coronavirus SARS-CoV-2, Int J Antimicrobial Agents. 2020:55;105923.

31. Cai Q, Yang M, Liu D, et al. Experimental Treatment with Favipiravir for COVID-19: An Open-Label Control Study, Engineering. 2020;6:1192-8.

32. Al-Tawfiq JA, Al-Homoud AH, Memish ZA. Remdesivir as a possible therapeutic option for the COVID-19, Travel Med Infect Dis. 2020;34:10161.

33. Mehra MR, Desai SS, Ruschitzka F, et al. Hydroxychloroquine or chloroquine with or without a macrolide for treatment of COVID-19: a multinational registry analysis. Lancet. 2020.

34. Jin Z, Smith LK, Rajwanshi VK, et al. The ambiguous base-pairing and high substrate efficiency of T-705 (Favipiravir) Ribofuranosyl 5'-triphosphate towards influenza A virus polymerase, PLoS One. 2013:8;68347.

35. Williams SB, Patchen LC, Churchill FC. Analysis of blood and urine samples for hydroxychloroquine and three major metabolites by highperformance liquid chromatography with fluorescence detection. J Chromatogr.1988;433:197-206.

36. Murphy BG, Perron M, Murakami E, et al. The nucleoside analog GS-441524 strongly inhibits feline infectious peritonitis (FIP) virus in tissue culture and experimental cat infection studies, Vet Microbiol. 2018:219;226-33.

37. Cansız A, Cetin A, Orek C, et al. 6-Phenyl-3-(4-pyridyl)-1,2,4- triazolo-[3,4-b][1,3,4]thiadiazole: Synthesis, experimental, theoretical characterization and biological activities, Spectrochim Acta A Mol Biomol Spectrosc. 2012;201297:606-15.

38. Cansız A, Orek C, Koparir M, et al. 4-Allyl-5-pyridin-4-yl-2,4-dihydro- 3H-1,2,4-triazole-3-thione: Synthesis, experimental and theoretical characterization, Spectrochim Acta A Mol Biomol Spectrosc. 2012:9;1136- 45.

39. Celikezen FC, Orek C, Parlak AE, et al. Synthesis, structure, cytotoxic and antioxidant properties of 6-ethoxy-4-methylcoumarin, J Molecular Structure. 2020:1205;127577.

40. Dhanik A, McMurray JS, Kavraki LE. DINC: a new AutoDock-based protocol for docking large ligands, BMC Struct Biol. 2013:13 (Suppl 1);11.
Medicine Science-Cover
  • ISSN: 2147-0634
  • Yayın Aralığı: Yılda 4 Sayı
  • Başlangıç: 2012
  • Yayıncı: Effect Publishing Agency ( EPA )
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