Thermodynamic Parameters of Fluoxetine Estimated by Group Contribution Method
Issue:
Volume 9, Issue 4, July 2023
Pages:
38-42
Received:
21 July 2023
Accepted:
23 August 2023
Published:
13 September 2023
Abstract: Background: fluoxetine is a commonly used antidepressant in clinic. There are many synthetic methods, but the total yield is not very high. Physical property data of compounds are often used in scientific research, pharmaceutical process design, chemical and pharmaceutical production, synthesis and resolution of chiral drugs, etc., distinct and accurate estimation of physical property data will greatly save time and effort. In order to provide data support for industrial production of Fluoxetine, the thermodynamic parameters of fluoxetinewere estimated by Joback group contribution method which always used to estimated the thermodynamic parameters of industry product. In particular, thermodynamic parameters such as enthalpy, entropy and heat capacity are state functions, so in practical applications, a state of matter can be arbitrarily chosen as a reference state, and then calculated. Since the melting boiling point is generally related to the structure of the substance, it is found that the measured value is basically consistent with the estimated value by group contribution method. Based on the group contribution method, other thermodynamic properties such as molar melting, standard enthalpy of formation and residual entropy are also estimated to provide data support for the calculation in industrial production. Subjects and Methods: The structure of fluoxetine was divided by Joback group contribution method, and the group contribution value was calculated to get the standard enthalpy of formation, Standard molar isobaric heat capacity, and residual entropy of Fluoxetine. Results: the standard formation enthalpy of fluoxetineis202.09 kJ•mol-1, standard molar isobaric heat capacity of fluoxetineis 54590 J•mol-1•K-1, and residual entropy of fluoxetineis 261.5 J•mol-1•K-1. The melting temperature of fluoxetinewas also estimated by Joback group contribution method at 825.94 K, which measured by experiment is 158°C, or 456 K, with average relative error ARD = 8.11%. The boiling point temperature of fluoxetine was estimated by Joback method is 733.87 K, which was 569.2°C (867.35K) by measured. The average relative error ARD is 15.38%. Conclusions: The results show that the thermodynamic parameters of fluoxetine can be estimated by Joback group contribution method. Joback method has a high accuracy in estimating the boiling point of Fluoxetine, and it quite fit with the melting point after revised.
Abstract: Background: fluoxetine is a commonly used antidepressant in clinic. There are many synthetic methods, but the total yield is not very high. Physical property data of compounds are often used in scientific research, pharmaceutical process design, chemical and pharmaceutical production, synthesis and resolution of chiral drugs, etc., distinct and acc...
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Effect of Black Cumin (Nigella sativa L.L.L.) Seeds on Some Fluconazole-Resistant and Biofilm-Forming Genes on Strains of Candida albicans strains (C1, C2, CAF2 and CAI4)
Hadiza Idi Ali,
Zahra’u Umar,
Nkechi Eucharia Egbe,
Muhammad Sani Abdulsalami
Issue:
Volume 9, Issue 4, July 2023
Pages:
43-55
Received:
21 March 2023
Accepted:
3 July 2023
Published:
27 September 2023
Abstract: The rise in drug resistance has become a serious health issue globally; as such the world health organization has since 1981 encouraged nations on the search for phytomedicines. Nigella sativa L. extracts have been widely studied and proved effective in the treatment of both metabolic and infectious diseases. This study was carried out to determine the effect of black cumin seeds (Nigella sativa L.) at molecular level (fluconazole-resistant genes in Candida albicans’ strains). Aqueous and metabolic extracts of the N sativa were prepared, while the oil extract was obtained from herbal shop and their phytochemical contents were determined. Candida albicans strains C1 (wild type), C2 a randomly selected clinical isolate and CAI4 and CAF2 (homogenous and heterogenous URA gene deficient respectively) strains were used for this study. 28 out of 50 (56%) Candida albicans isolated from HVS of suspected PID patients and 3 laboratory strains were resistant to fluconazole. Fluconazole resistance pattern and mode of action of each extract on the different strains were studied. Genes implicated in antifungal resistance and biofilm formation in C. albicans (EGR11, MDS3 and MDR1) were amplified (PCR), and the effects of the three extracts of N. sativa on the genes were studied. The aqueous extract had the highest concentrations of the phytochemicals followed by the methanolic extract and then the oil. The aqueous and methanolic extracts were found to have fungicidal effect at 100mg/ml and 250mg/ml respectively and oil at 100% only. While the oil and some concentration of the methanolic extracts have fungistatic effects. CAI4 and CAF2strains showed resistance to all the concentrations of the aqueous and methanolic extracts. The PCR result showed variation genes implicated in stress and pathogenicity, they were modulated on exposure to the plant extracts. It is recommended that the aqueous and oil of N. sativa be used in the treatment of multidrug resistant Candida infections alongside conventional antimicrobials. More extensive study should be carried out on the effect of the seed extracts of N. sativa on CAF2 strains CAI4 strains to study then role of URA3 gene on antifungal resistanceand mutagenesis in C. albicans.
Abstract: The rise in drug resistance has become a serious health issue globally; as such the world health organization has since 1981 encouraged nations on the search for phytomedicines. Nigella sativa L. extracts have been widely studied and proved effective in the treatment of both metabolic and infectious diseases. This study was carried out to determine...
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