Comparison of Molecular Properties (Stabilities, Reactivity and Interaction) of Manzamenones and Two Antimalarial Drugs (Quinine and Artemisinin) Using Mixed Method Calculations (ONIOM) and DFT (B3LYP)

Jacques, Atse Adepo; Koné, Soleymane; Diomandé, Sékou; Sawaliho, Bamba El-Hadji

doi:10.4236/cc.2022.101001

Cited by 2 publications

(2 citation statements)

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“…Optimizing the Structure of Aspirin As illustrated in Fig. 1, the molecular structural characteristics of Aspirin were approximated using density functional theory (B3LYP) at basis sets 6-31G 14 . The total energy released by Aspirin is -609.037 Hartree.…”

Section: Resultsmentioning

confidence: 99%

Density Functional Theory Study on Chemical Reactivity of Aspirin: Substituent Effect

T. Mohammed,

M. Kamil,

A-Ali Drea

et al. 2024

Baghdad Sci.J

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يوجد دليل قوي على أن عمليات التخثر والالتهابات لها دورا في شدة الإصابة بفيروس كورونا. يمكن تخفيف تأثير الفيروس عن طريق استخدام بعض الأدوية الشائعة (مثل الأسبرين) التي تعمل على كبح هذه العمليات الضارة. تم اقتراح مشتقات جديدة للأسبرين بواسطة تعويض مجاميع الخلات والأمين والأميد والريبوز في المواقع 2 و 3 و 4 و 5في حلقة البنزين. استخدمت نظرية الدالة الوظيفية للكثافة (DFT) B3LYP / (6–31G) لتقدير خصائصها النشطة وفعاليتها الكيميائية. أظهرت النتائج بان فجوة الطاقة للأسبرين تساوي 0.199 إلكترون فولت، بينما لمشتقات 3- خلات الأسبرين و 3- أمين الأسبرين و 4- أميد الأسبرين و 5- ريبوز الأسبرين لها فجوات طاقة اقل وكانت تساوي 0.187 و 0.144 و0.177 و 0.162 إلكترون فولت على التوالي. تم حساب المعاملات العالمية مثل الكهروسلبية (χ) والجهد الكيميائي (µ) والصلابة (η) ومؤشر الالفة للالكترونات (ω) و جهد التأين (I) والألفة الالكترونية (A) للأسبرين وكانت تساوي -0.166 و 0.166 و 0.098 و -0.140 و 0.265 و 0.068 بينما للأسبرين 3- أمين يساوي -0.130 و 0.130 و 0.072و 0.117- و 0.202 و 0.058 على التوالي. من ناحية أخرى ، فإن حواجز الطاقة لتفاعلات الأسبرين و 3- أمين الأسبرين مع السيرين هي -39.286 و -152.559 هاتري. تشير هذه النتائج إلى أن 3- أمين الأسبرين أكثر نشاطًا من الأسبرين. أن هذه النتائج تفتح الطريق لتطوير دواء فعال جديد لمضادات الالتهابات وأمراض القلب والأوعية الدموية.

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Section: Resultsmentioning

confidence: 99%

Density Functional Theory Study on Chemical Reactivity of Aspirin: Substituent Effect

T. Mohammed,

M. Kamil,

A-Ali Drea

et al. 2024

Baghdad Sci.J

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“…In a previous study, some molecular parameters including the interaction sites of Manzamenones, Quinine and Artemisinin were calculated and compared [9].…”

Section: Introductionmentioning

confidence: 99%

NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H<sub>2</sub>O or Alanine

Jacques¹,

Koné²,

Diomandé³

et al. 2022

MSCE

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This work was undertaken to analyze intramolecular and intermolecular interactions of Manzamenones from natural bond orbitals (NBO method). For their use in the treatment of malaria, the results of these molecules are compared to those of Artemisinin and Quinine. Manzamenones are a class of atypical fatty acids. They are isolated from a marine sponge of the genus Plakortis kenyensis. The analysis of intramolecular interactions compares the results of each molecule (Manzamenones, Artemisinin and Quinine) in the non-complexed state with those of its complex with a water molecule. Thus, for the same electron donors (i) and associated acceptors (j), the electron density (ED), stabilization energy E 2 related to the delocalization of i to j, the energies of the NBO orbitals ε i and ε j of the donor and acceptor, respectively, and element of the Fock matrix , i j F are determined and compared. The change in E 2 is used to deduce whether or not the molecule is stabilized after complex formation. These analyses allowed to match each Manzamenone to one of the two antimalarials. The intermolecular interactions were analyzed, for each molecule (Manzamenones, Artemisinin and Quinine), in two complexes. These complexes are obtained with a water molecule on the one hand and with an alanine molecule on the other hand. For these interactions, the electron donor and its electron density, the electron acceptor and its electron density as well as the donor-acceptor stabilization energy have been calculated. The ONIOM 2 method is used to study Manzamenones.

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Comparison of Molecular Properties (Stabilities, Reactivity and Interaction) of Manzamenones and Two Antimalarial Drugs (Quinine and Artemisinin) Using Mixed Method Calculations (ONIOM) and DFT (B3LYP)

Cited by 2 publications

References 48 publications

Density Functional Theory Study on Chemical Reactivity of Aspirin: Substituent Effect

Density Functional Theory Study on Chemical Reactivity of Aspirin: Substituent Effect

NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H<sub>2</sub>O or Alanine

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Comparison of Molecular Properties (Stabilities, Reactivity and Interaction) of Manzamenones and Two Antimalarial Drugs (Quinine and Artemisinin) Using Mixed Method Calculations (ONIOM) and DFT (B3LYP)

Cited by 2 publications

References 48 publications

Density Functional Theory Study on Chemical Reactivity of Aspirin: Substituent Effect

Density Functional Theory Study on Chemical Reactivity of Aspirin: Substituent Effect

NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H&lt;sub&gt;2&lt;/sub&gt;O or Alanine

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NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H<sub>2</sub>O or Alanine