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Dapsone With Amino Acids And Docking With Multiple Proteins As a Covid-19 Treatment: A Theoretical Study

Yıl 2024, Cilt: 8 Sayı: 3, 44 - 53, 19.09.2024

Aswan Najah Al-deen Abed Omar Mohammed Yahya Ammar Ibrahim

https://doi.org/10.33435/tcandtc.1300292

Öz

The deadly illness COVID-19 claims a significant number of lives every day. The dapsone molecule has been proposed as a potential antiviral for the treatment of COVID-19 illnesses based on molecular docking simulations in this study. Additionally, look into how mono- and di-amino acid molecules react with dapsone. To investigate molecule geometries, electronic properties, and molecular electrostatic potential, Hartree Fock at the (STO-3G) technique was used. To evaluate dapsone's pharmacological effects against coronavirus infections, docking calculations were made. This study is a component of our efforts to find a potent antiviral agent to treat this deadly disease, which unquestionably dictates medicinal chemistry efforts.

Anahtar Kelimeler

Docking COVID-19 proteins Theoretical Chemistry Dapsone MOE.

Kaynakça

  • [1] C. Wang, PW. Horby and FG. Hayden. A novel Coronavirus outbreak of global health concern. Lancet [Internet]. 395 (2020) 470-473.
  • [2] RS Bheenaveni. India’s indigenous idea of herd immunity: the solution for COVID-19. Trad. Med. Res. ,5(2020) 182-187.
  • [3] B. Kanwar, CJ. Lee and J.H. Lee . Specific Treatment Exists for SARS-CoV-2 ARDS. Vaccines, 9(2021)635-640.
  • [4] R.E. Kast. Dapsone as treatment adjunct in ARDS. Exp. Lung Res., 46(2020) 157-161.
  • [5] E.L. Altschuler and R.E. Kast. Dapsone, colchicine, and olanzapine as treatment adjuncts to prevent COVID-19-associated adult respiratory distress syndrome (ARDS). Med. Hypotheses, 141(2020) 109774.
  • [6] S.S. Shasank, K.P. Sudhir, D. Budheswar, D. Madhusmita, S.Vedithi and N.P. Rabindra. Computer-aided synthesis of dapsone-phytochemical conjugates against dapsone-resistant Mycobacterium leprae, Scientific Reports, 10(2020) 6839.
  • [7] NCIRD, 2020, Clinical guidance management patients.,” National Center for Immunization and Respiratory Diseases, Diseases, Division of Viral.
  • [8] World Health Organization, Coronavirus Disease 2019 (COVID-19) Situation Report, WHO, World Health Organization, Geneva, Switzerland, 2020.
  • [9] W.B. Cardoso and S.A. Mendanha. Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors., J. Mol. Struct. , 1225 (2021) 129143.
  • [10] N. Baildya, N.N. Ghosh, and A.P. Chattopadhyay. Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD simulation studies. J. Mol. Struct., 1219 (2020)128595.
  • [11] A.A. Ibrahim, O.M. Yahya and M.A. Ibrahim. Theoretical prediction of possible drug treatment of covid-19 using coumarins containing chloroquine moeity, Asian Journal of Chemistry, 32, 12(2020) 3120-3126.
  • [12] N. Olfa, I. Noureddine and A. Omar. DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19, J. of King Saud Uni.-Sci. ,33(2021)101248.
  • [13] J.M. Sanders, M.L. Monogue, T.Z. Jodlowski and J.B. Cutrell. Pharmacologic treatments for coronavirus disease 2019 (COVID-19): a review, J. Am. Med. Assoc. , 323, 18(2020)1824-1836.
  • [14] O. Noureddine, S. Gatfaoui, S.A. Brandan, H. Marouani and N. Issaoui. Structural, docking and spectroscopic studies of a new piperazine derivative, 1-phenylpiperazine-1,4-diium-bis (hydrogen sulfate)., J. Mol. Struct. , 1202 (2020)127351.
  • [15] A.A. Ibrahim, A.Y. Abd-Alrazzak, E.A. Abdalrazaq, E.A. Sulliman and T. Shamel, Theoretical Prediction of Lipophilicity for Some Drugs Compounds, Orient. J. Chem. , 36, 1(2020)114-119.
  • [16] A.A. Ibrahim. Lipophilicity Determination for Amino-Drugs Compounds Using Theoretical Calculations, Test engineering and management, July-August 83(2020) 4636- 4645.
  • [17] A. Radwan, M. Ahmed, K. Ahmed, and A.A. Al-Karmalawy. Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease, Heliyon,6(2020) e05641.
  • [18] T.E. Tallei, S.G. Tumilaar, N.J. Niode, B.J. Kepel, A.S. Shahenur and T.B. Emran. Potential of Plant Bioactive Compounds as SARS-CoV-2 Main Protease (Mpro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study, Scientifica, (2020), Article ID 6307457, 18.
  • [19] Q.F. Hu, B. Zhou and J.M. Huang. Antiviral phenolic compounds from Arundina gramnifolia, Journal of Natural Products, 76, 2(2013)292-296.
  • [20] C.A. Nuraskin, M. Marlina, R. Idroes and C. Soraya. Activities inhibition methanol extract laban leaf (Vitex pinnata) on growth of bacteria S. Mutans Atcc 31987, IOP Conference Series Materials Science and Engineering, 2019; 523, Article ID 012008.
  • [21] J.H. Abid, F.M. Al-Abady and A.A. Ibrahim. Computational Chemistry For Docking Of Some Drugs Compounds With Alanine, Biochem. Cell. Arch. ,21, 2(2021) 5061-5067.
  • [22] A.N. Abed and A.A. Ibrahim. Theoretical, Voltammetric and Thermodynamic study for Cadmium(II)-Tyrosine Complex at 293-313 K, Egypt. J. Chem., 64, 10(2021)5555-5559.
  • [23] K.M. Shahadha and A.A. Ibrahim. Theoretical prediction of pKa for amino acids and voltammetric behavior of the interaction of paracetamol with alanine, Int. J. of Adv. Sci. and Tech. ,29, 5(2020) 12945-12954.
  • [24] A.A. Ibrahim, E.A. Abdalrazaq, M.A. Ibrahim, R. Yahya and E.A. Sulliman. Quantum Chemical Calculations (QSAR) of Antipyrine Drug and Its Metabolites, Asian Journal of Chemistry,24, 1(2012) 269-272.
  • [25] A.A. Ibrahim. A Theoretical Study of the Docking of Medicines with some Proteins, Baghdad Sci.J., 20, 2(2023) 384-394.
  • [26] https://gaussian.com/g16main/
  • [27] https://www.chemcomp.com/Products.htm
  • [28] A. Amin, B. Suvankar, G. Kalyan, G. Shovanlal and J. Tarun. Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors, Bioorganic & Medicinal Chemistry, 29(2021) 115860.
  • [29] K. Mahmoud, A. Mohammed. Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease, Life Sciences, 251 (2020), 117627.

Yıl 2024, Cilt: 8 Sayı: 3, 44 - 53, 19.09.2024

Aswan Najah Al-deen Abed Omar Mohammed Yahya Ammar Ibrahim

https://doi.org/10.33435/tcandtc.1300292

Öz

Kaynakça

  • [1] C. Wang, PW. Horby and FG. Hayden. A novel Coronavirus outbreak of global health concern. Lancet [Internet]. 395 (2020) 470-473.
  • [2] RS Bheenaveni. India’s indigenous idea of herd immunity: the solution for COVID-19. Trad. Med. Res. ,5(2020) 182-187.
  • [3] B. Kanwar, CJ. Lee and J.H. Lee . Specific Treatment Exists for SARS-CoV-2 ARDS. Vaccines, 9(2021)635-640.
  • [4] R.E. Kast. Dapsone as treatment adjunct in ARDS. Exp. Lung Res., 46(2020) 157-161.
  • [5] E.L. Altschuler and R.E. Kast. Dapsone, colchicine, and olanzapine as treatment adjuncts to prevent COVID-19-associated adult respiratory distress syndrome (ARDS). Med. Hypotheses, 141(2020) 109774.
  • [6] S.S. Shasank, K.P. Sudhir, D. Budheswar, D. Madhusmita, S.Vedithi and N.P. Rabindra. Computer-aided synthesis of dapsone-phytochemical conjugates against dapsone-resistant Mycobacterium leprae, Scientific Reports, 10(2020) 6839.
  • [7] NCIRD, 2020, Clinical guidance management patients.,” National Center for Immunization and Respiratory Diseases, Diseases, Division of Viral.
  • [8] World Health Organization, Coronavirus Disease 2019 (COVID-19) Situation Report, WHO, World Health Organization, Geneva, Switzerland, 2020.
  • [9] W.B. Cardoso and S.A. Mendanha. Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors., J. Mol. Struct. , 1225 (2021) 129143.
  • [10] N. Baildya, N.N. Ghosh, and A.P. Chattopadhyay. Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD simulation studies. J. Mol. Struct., 1219 (2020)128595.
  • [11] A.A. Ibrahim, O.M. Yahya and M.A. Ibrahim. Theoretical prediction of possible drug treatment of covid-19 using coumarins containing chloroquine moeity, Asian Journal of Chemistry, 32, 12(2020) 3120-3126.
  • [12] N. Olfa, I. Noureddine and A. Omar. DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19, J. of King Saud Uni.-Sci. ,33(2021)101248.
  • [13] J.M. Sanders, M.L. Monogue, T.Z. Jodlowski and J.B. Cutrell. Pharmacologic treatments for coronavirus disease 2019 (COVID-19): a review, J. Am. Med. Assoc. , 323, 18(2020)1824-1836.
  • [14] O. Noureddine, S. Gatfaoui, S.A. Brandan, H. Marouani and N. Issaoui. Structural, docking and spectroscopic studies of a new piperazine derivative, 1-phenylpiperazine-1,4-diium-bis (hydrogen sulfate)., J. Mol. Struct. , 1202 (2020)127351.
  • [15] A.A. Ibrahim, A.Y. Abd-Alrazzak, E.A. Abdalrazaq, E.A. Sulliman and T. Shamel, Theoretical Prediction of Lipophilicity for Some Drugs Compounds, Orient. J. Chem. , 36, 1(2020)114-119.
  • [16] A.A. Ibrahim. Lipophilicity Determination for Amino-Drugs Compounds Using Theoretical Calculations, Test engineering and management, July-August 83(2020) 4636- 4645.
  • [17] A. Radwan, M. Ahmed, K. Ahmed, and A.A. Al-Karmalawy. Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease, Heliyon,6(2020) e05641.
  • [18] T.E. Tallei, S.G. Tumilaar, N.J. Niode, B.J. Kepel, A.S. Shahenur and T.B. Emran. Potential of Plant Bioactive Compounds as SARS-CoV-2 Main Protease (Mpro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study, Scientifica, (2020), Article ID 6307457, 18.
  • [19] Q.F. Hu, B. Zhou and J.M. Huang. Antiviral phenolic compounds from Arundina gramnifolia, Journal of Natural Products, 76, 2(2013)292-296.
  • [20] C.A. Nuraskin, M. Marlina, R. Idroes and C. Soraya. Activities inhibition methanol extract laban leaf (Vitex pinnata) on growth of bacteria S. Mutans Atcc 31987, IOP Conference Series Materials Science and Engineering, 2019; 523, Article ID 012008.
  • [21] J.H. Abid, F.M. Al-Abady and A.A. Ibrahim. Computational Chemistry For Docking Of Some Drugs Compounds With Alanine, Biochem. Cell. Arch. ,21, 2(2021) 5061-5067.
  • [22] A.N. Abed and A.A. Ibrahim. Theoretical, Voltammetric and Thermodynamic study for Cadmium(II)-Tyrosine Complex at 293-313 K, Egypt. J. Chem., 64, 10(2021)5555-5559.
  • [23] K.M. Shahadha and A.A. Ibrahim. Theoretical prediction of pKa for amino acids and voltammetric behavior of the interaction of paracetamol with alanine, Int. J. of Adv. Sci. and Tech. ,29, 5(2020) 12945-12954.
  • [24] A.A. Ibrahim, E.A. Abdalrazaq, M.A. Ibrahim, R. Yahya and E.A. Sulliman. Quantum Chemical Calculations (QSAR) of Antipyrine Drug and Its Metabolites, Asian Journal of Chemistry,24, 1(2012) 269-272.
  • [25] A.A. Ibrahim. A Theoretical Study of the Docking of Medicines with some Proteins, Baghdad Sci.J., 20, 2(2023) 384-394.
  • [26] https://gaussian.com/g16main/
  • [27] https://www.chemcomp.com/Products.htm
  • [28] A. Amin, B. Suvankar, G. Kalyan, G. Shovanlal and J. Tarun. Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors, Bioorganic & Medicinal Chemistry, 29(2021) 115860.
  • [29] K. Mahmoud, A. Mohammed. Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease, Life Sciences, 251 (2020), 117627.
Toplam 29 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Kimya Mühendisliği
Bölüm Research Article
Yazarlar

Aswan Najah Al-deen Abed

Omar Mohammed Yahya

Ammar Ibrahim 0000-0002-7085-4074

Erken Görünüm Tarihi 4 Mart 2024
Yayımlanma Tarihi 19 Eylül 2024
Gönderilme Tarihi 22 Mayıs 2023
Yayımlandığı Sayı Yıl 2024 Cilt: 8 Sayı: 3

Kaynak Göster

APA Abed, A. N. A.-d., Yahya, O. M., & Ibrahim, A. (2024). Dapsone With Amino Acids And Docking With Multiple Proteins As a Covid-19 Treatment: A Theoretical Study. Turkish Computational and Theoretical Chemistry, 8(3), 44-53. https://doi.org/10.33435/tcandtc.1300292
AMA Abed ANAd, Yahya OM, Ibrahim A. Dapsone With Amino Acids And Docking With Multiple Proteins As a Covid-19 Treatment: A Theoretical Study. Turkish Comp Theo Chem (TC&TC). Eylül 2024;8(3):44-53. doi:10.33435/tcandtc.1300292
Chicago Abed, Aswan Najah Al-deen, Omar Mohammed Yahya, ve Ammar Ibrahim. “Dapsone With Amino Acids And Docking With Multiple Proteins As a Covid-19 Treatment: A Theoretical Study”. Turkish Computational and Theoretical Chemistry 8, sy. 3 (Eylül 2024): 44-53. https://doi.org/10.33435/tcandtc.1300292.
EndNote Abed ANA-d, Yahya OM, Ibrahim A (01 Eylül 2024) Dapsone With Amino Acids And Docking With Multiple Proteins As a Covid-19 Treatment: A Theoretical Study. Turkish Computational and Theoretical Chemistry 8 3 44–53.
IEEE A. N. A.-d. Abed, O. M. Yahya, ve A. Ibrahim, “Dapsone With Amino Acids And Docking With Multiple Proteins As a Covid-19 Treatment: A Theoretical Study”, Turkish Comp Theo Chem (TC&TC), c. 8, sy. 3, ss. 44–53, 2024, doi: 10.33435/tcandtc.1300292.
ISNAD Abed, Aswan Najah Al-deen vd. “Dapsone With Amino Acids And Docking With Multiple Proteins As a Covid-19 Treatment: A Theoretical Study”. Turkish Computational and Theoretical Chemistry 8/3 (Eylül 2024), 44-53. https://doi.org/10.33435/tcandtc.1300292.
JAMA Abed ANA-d, Yahya OM, Ibrahim A. Dapsone With Amino Acids And Docking With Multiple Proteins As a Covid-19 Treatment: A Theoretical Study. Turkish Comp Theo Chem (TC&TC). 2024;8:44–53.
MLA Abed, Aswan Najah Al-deen vd. “Dapsone With Amino Acids And Docking With Multiple Proteins As a Covid-19 Treatment: A Theoretical Study”. Turkish Computational and Theoretical Chemistry, c. 8, sy. 3, 2024, ss. 44-53, doi:10.33435/tcandtc.1300292.
Vancouver Abed ANA-d, Yahya OM, Ibrahim A. Dapsone With Amino Acids And Docking With Multiple Proteins As a Covid-19 Treatment: A Theoretical Study. Turkish Comp Theo Chem (TC&TC). 2024;8(3):44-53.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)