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Design of Novel 6-Aminocaproic acid Prodrugs by Computational Methods

dc.contributor.advisorرفيق قرمان
dc.contributor.authorنداء مازن سالم لقيانيةar
dc.contributor.authorneda mazen salem leqeaneaen
dc.description.abstractBackground and objectives: Unraveling the mechanisms of a number of enzyme models has allowed for the design of efficient chemical devices having the potential to be utilized as prodrug linkers that can be covalently attached to commonly used drugs which can chemically, and not enzymatically, be converted to release the active drug in a programmable manner. For instance, exploring the mechanism for a proton transfer in Kirby‘s N-alkylmaleamic acids (enzyme model) has led to the design of a number of prodrugs such as tranexamic acid, acyclovir, atenolol. Method: Based on density functional theory (DFT) calculations for the acid-catalyzed hydrolysis of several N-alkylmaleamic acid derivatives five 6-aminocapproic acid prodrugs were designed, aiming to provide a drug with potentially to have higher bioavailability than its parent drug. Result and discussion: DFT calculations at B3LYP/6-31G(d,p) for intramolecular proton transfer in 1-7 and prodrugs of 6-aminocapproic acid, ProD1-ProD5, demonstrated that the reaction rate is dependent on the strain energy difference between the intermediate and the reactant (Es INT-GM). This suggests that the reaction is governed by strain effect. Additionally, no correlation was found between the proton transfer efficiency and the distance between the two reactive centers (rGM) and the attack angle (α). Conclusion: Hence, the rate by which the prodrug releases the 6-aminocapproic acid drug can be determined according to the structural features of the promoiety (Kirby’s enzyme model)en
dc.publisherAL-Quds Universityen
dc.publisherجامعة القدسar
dc.subjectالعلوم الصيدلانيةar
dc.subjectPharmaceutical Sciencesen
dc.subject.otherرسالة ماجستيرar
dc.subject.otherدراسات علياar
dc.subject.otherHigher Studiesen
dc.subject.otherMaster Thesisen
dc.titleتصميم أدوية مساعدة مبتكرة من حمض امينو كابروك بالطرق الحسابيةar
dc.titleDesign of Novel 6-Aminocaproic acid Prodrugs by Computational Methodsen
dc.contributor.examinerDr. Hatem Hejaz
dc.contributor.examiner: Dr. Naser Shraim

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