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Theoretical Investigation and Synthesis Strategy of ‘hypervalent’ Carbon
Issue:
Volume 11, Issue 1, March 2023
Pages:
1-22
Received:
16 December 2022
Accepted:
9 January 2023
Published:
30 January 2023
Abstract: Hypervalent compounds using main group elements are often used as reagents in the variety of interesting reactions in chemistry, such as in the total synthesis of some important natural products and/or drugs, as molecular switch, as oxidizing agents, in the synthesis of novel polymers, in rearrangement reactions, in oxidative cleavage reactions, in activation of small molecules (such as H2, O2, O3, P4…) etc. However, although hypervalent compounds of main group elements are well known, there are a few examples in the literature about DFT-calculation and synthesis strategy of hypervalent carbon compounds. Some scientists are still of the opinion that carbon atom does not have the ability to form hypervalent carbon bonds. Therefore, they argue that multiple bonded (more than 4 bond) carbon atoms should be termed "hypercoordinated". The fact is that both “hypervalent” carbon compounds and “hypercoordinated” carbon compounds existed. However, there are certain requirements for a multiple bonded carbon compound to be called "hypervalent". The most important requirements are the bond length, the existence of 3c–4e bonding mode and the bound ligand to carbon. This review discusses the conditions for the hypevalence and summarizes, analyzes the established synthesis strategy and some important DFT-calculation of hypervalent carbon compounds.
Abstract: Hypervalent compounds using main group elements are often used as reagents in the variety of interesting reactions in chemistry, such as in the total synthesis of some important natural products and/or drugs, as molecular switch, as oxidizing agents, in the synthesis of novel polymers, in rearrangement reactions, in oxidative cleavage reactions, in...
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Molecular Docking of the Inhibitory Activities of Selected Phytochemicals in Artemisia Afra Against NADH-Ubiquinone Oxidoreductase of Plasmodium Falciparum (PfNDH2)
Omolara Olubunmi Adeboye,
Sunday Olawale Okeniyi,
Saheed Alabi Agboluaje,
Francis Oretayo Oyeleke,
Olawale Folorunso Akinyele
Issue:
Volume 11, Issue 1, March 2023
Pages:
23-33
Received:
4 December 2022
Accepted:
29 December 2022
Published:
6 February 2023
Abstract: Nicotinamide Adenine Dinucleotide Hydrogen (NADH)-ubiquinone oxidoreductase in Plasmodium falciparum (PfNDH2) constitute a feasible target for anti-malarial drug discovery. This work aims at investigating the inhibitory activities of selected phytochemicals in Artemisia Afra against NADH-Ubiquinone Oxidoreductase of Plasmodium Falciparum. 50 phytochemicals were selected based on structural stability. Quantum mechanical Density Functional Theory (DFT) studies with B3LYP at 6-311G* level was done on pfNDH2 as the apoprotein control. Pharmacokinetic ADMET profiling, bioactivity assessment, physicochemical studies, molecular docking was used to study the PfNDH2 inhibiting activities of the 50 compounds from Artemisia afra. Out of these 50 phytochemicals, 2,4,6-Triphenyl-1,3 dioxane (2,4,6 TPD), chamazulene, aromadendrene, 1-epi-bBicyclosesquiphellandrene (1-EBSP) and cis-muurola-3,5-diene (CM3,5D) passed the physicochemical properties of the Lipinski rule of 5, binding mode, molecular interaction and ADMET calculations. These five compounds also showed high binding affinity of -8.9 kJ/mol, -7.7kJ/mol, -7.3kJ/mol, -7.1kJ/mol and -7.1kJ/mol at the binding pores of PfNDH2 respectively. The reactivity of these compounds was also investigated by the electron donating and accepting activities of the compounds using Density Functional Theory calculated Higher Occupied Molecular Orbital, Lower Unoccupied Molecular Orbital energy and HOMO/LUMO energy gap revealed the stability of the compounds due to the low energy gap values obtained. The values obtained showed that aromadendrene and chamazulene were potential inhibitors of PfNDH2 and were the most potent and therefore, recommended for therapeutic efficacy investigation.
Abstract: Nicotinamide Adenine Dinucleotide Hydrogen (NADH)-ubiquinone oxidoreductase in Plasmodium falciparum (PfNDH2) constitute a feasible target for anti-malarial drug discovery. This work aims at investigating the inhibitory activities of selected phytochemicals in Artemisia Afra against NADH-Ubiquinone Oxidoreductase of Plasmodium Falciparum. 50 phytoc...
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Determination of the Antibacterial and Antioxidant Activity of Crude Extract of Bruceaantidysenterica Leaves
Liyew Yizengaw Yitayih,
Thevabakthi Siluvai Muthu Arul Jeevan,
Solomon Libsu Bikilla,
Tesfahun Dagnaw Demelash
Issue:
Volume 11, Issue 1, March 2023
Pages:
34-42
Received:
1 February 2023
Accepted:
14 March 2023
Published:
31 March 2023
Abstract: Bruceaantidysenterica (abalo in Amharic) is a medicinal plant widely used in traditional medicine for treatment of several diseases and ailments. This study aimed to investigate the classes of the phytochemical constituents of the leaves of Bruceaantidysenterica extracted with the solvents of petroleum ether, ethyl acetate, and methanol. The crud extract evaluated their antioxidant and antimicrobial activities. Qualitative phytochemical screening of the leaves of this plant indicated the presence of alkaloids, flavonoids, phenols, quinones, steroids, terpenoids, saponins, tannins and cumaroins. Quantitative analysis of the leaves of Bruceaantidysenterica revealed that the total phenolic content, expressed as gallic acid equivalent, ranged from 28.5 to 120.06 mg/g of dry weight of extracts. Likewise, the total flavonoid content of the extract, expressed as quercetin equivalent, varied from 26.05 to 83.663 mg/g of dry weight of extracts. All extracts showed antioxidant and antimicrobial activity. As seen from ferric reducing antioxidant power (FRAP) assay, methanol and ethyl acetate extracts of the leaves of Bruceaantidysenterica showed the highest total reducing power while petroleum ether extract exhibited the lowest total reducing power. Furthermore, all the extracts were tested against two gram positive bacteria (Staphylococcus aureus, Streptococcus pyogene) and two gram negative bacteria (Escherichia coli, k. pneumonia) bacteria by Kirby-Bauer standard disc diffusion method. Antibacterial effects of leaves extracts of bruceaantidysenterica showed different degrees of inhibition against both Gram positive and Gram negative bacteria. The methanol and ethyl acetate extracts showed higher antibacterial activity than petroleum ether extracts.
Abstract: Bruceaantidysenterica (abalo in Amharic) is a medicinal plant widely used in traditional medicine for treatment of several diseases and ailments. This study aimed to investigate the classes of the phytochemical constituents of the leaves of Bruceaantidysenterica extracted with the solvents of petroleum ether, ethyl acetate, and methanol. The crud e...
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