Computer-aided evaluation of molecules found in Cephalaria syriaca using the Swiss Drug Design Workshop and SwissADME bioinformatics tools for possible Indoleamine 2,3 - Dioxygenase (IDO) suppressors as an approach to improve immunotherapy in cancer. Arnaud Pelama Pelama Tiogo; Supervisor: Nahit Rizaner

Yazar: Katkıda bulunan(lar):Dil: English Yayın ayrıntıları:Nicosia; Cyprus International University: 2020.Tanım: XII, 83 p.; colored pictures 30.5 cm. CD var/Includes CDİçerik türü:
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Ortam türü:
  • unmediated
Taşıyıcı türü:
  • volume
Konu(lar): Özet: ABSTRACT This was a computer based study (in silico) with the aim of evaluating the molecules found in Cephalaria syriaca using the Swiss Drug Design Workshop (SDDW) and SwissADME bioinformatics tools for possible Indoleamine 2,3-Dioxygenase (IDO) suppressors as an approach to improve immunotherapy in cancer. The SDDW provided the molecule binding scores of each molecule in the C. syriaca plant. This was useful to find out possible IDO suppressors. On the other hand, SwissADME was used to find out which molecules found in C. syriaca were orally bioavailable and/or drug-likely. As standards, we used the binding scores of potential anti-cancer molecules already established using the same bioinformatics tools. Of the molecules established already, PIM had the smallest score of 6.54. AMG-1 and MMG-0358 had the highest scores of 10.93 and 10.26 respectfully. A C. syriaca plant molecule was then defined as a possible IDO suppressor if it's molecule binding score was between the 6.54 and 10.93 standard molecular binding score range. A molecule was defined bioavailable if its radar plot fell entirely in the pink area. Of the twenty (20) molecules analysed, thirteen (13) of them had scores higher than 6.54 (which is the smallest standard score). That accounted for 65% of all the molecules analysed. Of these molecules, Caffeic acid (score of 10.25) was the molecule with the highest binding score. Protocatechuic acid and gallic acid both came in second position with a score of 8.9. They were finally followed by Chlorogenic acid and Sinapic acid in third position both with a score of 8.65. Chlorogenic acid was the only Orally Bioavailable (drug likely) molecule according to SwissADME; meaning just 5% of all the molecules tested were bioavailable. Therefore, as an approach to improve immunotherapy in cancer, the best molecules to be extracted and purified from C. syriaca for their drug likeliness as IDO suppressors are Caffeic acid and Chlorogenic acid. Keywords: Bioinformatics, Swiss Drug Design Workshop, SwissADME, Molecular docking, Oral bioavailability, Indoleamine 2,3-Dioxygenase (IDO) suppressors, Cephalaria syriaca, cancer immunotherapy.
Materyal türü: Thesis
Mevcut
Materyal türü Geçerli Kütüphane Koleksiyon Yer Numarası Durum Notlar İade tarihi Barkod Materyal Ayırtmaları
Thesis Thesis CIU LIBRARY Tez Koleksiyonu Tez Koleksiyonu YL 1717 T46 2020 (Rafa gözat(Aşağıda açılır)) Kullanılabilir Bioengineering Department T1915
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Includes references(71-81 p.)

ABSTRACT
This was a computer based study (in silico) with the aim of evaluating the molecules found in Cephalaria syriaca using the Swiss Drug Design Workshop (SDDW) and SwissADME bioinformatics tools for possible Indoleamine 2,3-Dioxygenase (IDO) suppressors as an approach to improve immunotherapy in cancer. The SDDW provided the molecule binding scores of each molecule in the C. syriaca plant. This was useful to find out possible IDO suppressors. On the other hand, SwissADME was used to find out which molecules found in C. syriaca were orally bioavailable and/or drug-likely. As standards, we used the binding scores of potential anti-cancer molecules already established using the same bioinformatics tools. Of the molecules established already, PIM had the smallest score of 6.54. AMG-1 and MMG-0358 had the highest scores of 10.93 and 10.26 respectfully. A C. syriaca plant molecule was then defined as a possible IDO suppressor if it's molecule binding score was between the 6.54 and 10.93 standard molecular binding score range. A molecule was defined bioavailable if its radar plot fell entirely in the pink area. Of the twenty (20) molecules analysed, thirteen (13) of them had scores higher than 6.54 (which is the smallest standard score). That accounted for 65% of all the molecules analysed. Of these molecules, Caffeic acid (score of 10.25) was the molecule with the highest binding score. Protocatechuic acid and gallic acid both came in second position with a score of 8.9. They were finally followed by Chlorogenic acid and Sinapic acid in third position both with a score of 8.65. Chlorogenic acid was the only Orally Bioavailable (drug likely) molecule according to SwissADME; meaning just 5% of all the molecules tested were bioavailable. Therefore, as an approach to improve immunotherapy in cancer, the best molecules to be extracted and purified from C. syriaca for their drug likeliness as IDO suppressors are Caffeic acid and Chlorogenic acid.

Keywords: Bioinformatics, Swiss Drug Design Workshop, SwissADME, Molecular docking, Oral bioavailability, Indoleamine 2,3-Dioxygenase (IDO) suppressors, Cephalaria syriaca, cancer immunotherapy.

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