Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry
Volume:3 Issue: 2, Spring 2021

Theileria annulata is one of the most important bovine parasitic diseases transmitted to the host by hyaloma mites. Diagnosis of this disease is usually made by observing clinical signs as well as laboratory confirmation by preparing a spread of peripheral blood and lymph nodes and observing the shapes inside red blood cells and schizonts inside leukocytes. Nowadays, with molecular methods such as PCR, it is possible to detect the specific DNA of this protozoan with high sensitivity and specificity. The most common genes used in PCR are genes related to the Merozoite surface antigen of Theileria annulata (Tams1), the gene for the surface protein of Theleria (SP) or the ribosomal subunit gene (18s rRNA). Among these, the 18s rRNA gene is suitable for specific diagnosis and phylogenetic studies.

The essential oil was extracted from the leaves of Callistemon citrinus (Bottlebrush)by hydro-distillation using a Clevenger apparatus. The component analysis of the oil was carried out by GC-MS technique, which showed eucalyptol (56.47%), α-pinene (18.80%), and D-limonene (9.91%), as the major compounds in C. citrinus oil. The physicochemical parameters such as yield percentage, specific gravity, refractive index, optical rotation, acid value, saponification value, and ester value were determined. The antioxidant activities of extracting oils were determined by DPPH assay and the radical scavenging activity (IC50) value was calculated. The remarkable free radical scavenging effect was observed in bottlebrush oil with IC50 = 390.73 µg/mL. Bottlebrush oil (50% and 100%) exhibited antimicrobial activity against all the four selected strains of bacteria (E. coli, S. aureus, B. subtilis, S. dysenteriae) as well as fungi (Candida albicans).

The present work investigates the structural and chemical studies on4-(carboxyamino)-3-guanidino-benzoic acid using quantum computational methods. The revamped geometric structure and its quantum chemical parameters were obtained throughDFT-B3LYP/6-311G &HF/6-31G method. Further inter and intra molecular interactions, electrophilic, nucleophilic and chemical reactivity sites are obtained by molecular electrostatic potential, HOMO-LUMO and Global chemical reactivity descriptors. Mulliken atomic charges were reported with NBO analysis. Thermodynamic property and Non-Linear Optical properties of the title compound are also reported. The calculated quantum chemical parameters show high reactivity and the dipole moment was high enough to induce nonlinear characteristics which are needed for applications in optoelectronic devices. The molecular docking study of the compound is carried out against active sites of four proteins. The periplasmic binding protein 1US5 is highly essential to resist Agrobacterium tumefaciens. In our docking analysis, the protein 1US5 shows the best results than other three proteins which could be used for further analysis. Our findings provide further insight into the physical and chemical properties of the title molecule as well as point to prospects for its application in future studies.

Inhibitory activities of five derivatives of 1,2,3-triazole and isoxazole-linked pyrazole hybrids (A,B,C,D and D) were investigated on two bacteria cell lines E.coli (5R1R) and S.aureous (2XCT) to predict their potency and their use as antibacterial agents. Spartan’14 was used to optimized the compounds via Density functional theory to calculate the molecular descriptors of the studied ligands and a standard drug (Amoxicillin). All the ligands obey Lipinski rule except ligand E with higher molecular weight greater than 500g/mol. The band gap which explained the stability of the ligand-protein complex formed were observed to be lower than the standard with outstanding lower band gap from Ligand B and E, hence this two ligand is expected to have higher stability as compared to other ligands and the standard drug. The predicted affinities via docking studies for E.coli were -7.3kcal/mol, -8.5kcal/mol, -7.5kcal/mol, -7.9kcal/mol, -8.9 kcal/mol and S.aureous were -6.9kcal/mol, -7.8kcal/mol, -7.0kcal/mol, -7.5kcal/mol. -7.3kcal/mol for Ligand A, B, C, D and E respectively. Also a standard drug (Amoxicillin) was also subjected to docking studies with the two receptor. However, the two ligands gave better inhibition at the active site of the two protein as compared to the standard drug with higher affinities from Ligand B, D and E. In addition, ADMET properties of the ligands displayed that all the ligands could be better absorbed from the intestinal tract when administered orally with no toxicity and they are not easily undergo biodegradation. Therefore, the ligands are good drug candidate which could be considered for clinical trials.

Beta-diketo compounds and related N-heterocycles have played a significant role in synthetic organic chemistry. A multistep mechanism for a catalyze base reaction of 1,3-indandione 1 with acetone has been developed to afford a complex molecule, 3-(1,3-Dioxo-2-indanylidene)-1,1-dimethyl-1,2,3,4,4d, 9a-hexahydrofluorene 2. Pharmacologically active compounds 3, with anticoagulant and antispasmodic properties, have been synthesized through the reaction of 2-substituted 1,3-indandione with β-chloro-vinyl ketones. Interaction of phthalimide 4 with benzyl chloride in DMF in presence of K2CO3-Al2O3 leads to the formation of N-benzyl phthalimide 11.N-substituted products of type 15 and 16 have been obtained when 6-alkyl or aryl -4(aryl methyl) pyridazine-3(2H)-ones 14 interacted with Bromo-ethyl acetate and acetic-anhydride respectively. However, 3-chloro substituted pyridazines 17 afforded 3-mercaptopyridazine derivatives 18 when interacted with thiourea.In this paper, we suggest multistep mechanisms for a series of compounds and all the proposed mechanisms are unknown.

A highly efficient and easy protocol Copper-catalyzed decarboxylative amination of α,β-unsaturated carboxylic acids with N-Fluorobenzenesulfonimide as a nitrogen source and an oxidant has been developed. The present protocol, which includes C-N bond formation in one step through addition, oxidation, and decarboxylation processes, leads to the desired enamine products. Thus the results of the experiments have shown that this study is the novel example of copper-catalyzed decarboxylative atom transfer radical of α,β-unsaturated carboxylic acids. In addition, a wide range of enamines with different substitution patterns was prepared and different groups such as chloro, Bromo, fluoro, methyl, and methoxy were employed to give products in moderate to excellent yield. The mechanistic investigations revealed that the catalytic cycle was initiated by the oxidation of Cu (I) with NFSI to provide the nitrogen-centered radical species. Finally, all the products were characterized by 1H NMR, 13C NMR, and HRMS spectra.

Afzerlia africanaseeds an edible food source were purchased and processed into different forms (frying, boiling and roasted), thereafter, subjected to chemical assessment (proximate, mineral, vitamin and anti-nutritional properties) and physiochemical properties of seed oil. Samples were analysed by official methods of analysis as results generated were subjected to one-way analysis of variance (ANOVA). The proximate compositions showed no significant difference at (p < 0.05) in the nutrients evaluated. In terms of moisture content, fried, boiled and roasted Afzelia africana have the values 11.13 ± 0.23%, 12.73 ± 0.23% and 12.93 ± 0.12% respectively. The protein content of all the samples was low and there was no significant difference (p < 0.05) observed. In terms of fat content, all the processed samples had higher values (14.63 – 16.40%) and no significant difference (p <0.05) was observed. The seed oil extracted with n-hexane at (40 – 60°C) shows that the acid value, saponification value, iodine value, free fatty acid and percentage oil yield showed no significant difference (p < 0.05). The processed seed samples were found to contain no less than 0.60 mg/100g of oxalate, 0.70 mg/kg of phytate. They were relatively high in cyanogenic glycosides, alkaloid, terpenoid, cyanide and flavonoid. The investigation showed a higher value of cyanide was observed in both samples ranging from 23.20 ± 1.68 µg/100g to 56.92 ± 1.66 µg/100g. The dominant mineral was sodium in all the processed form followed by calcium, while significantly low in potassium.There was no significant difference (P < 0.05) observed in the vitamin content. The various parameters investigated revealed the potential of Afzelia africana as a seed could serve as a source of health benefit when used as supplement in food formulation and contains active metabolites that have both medicinal and therapeutic value. In additionAfzelia africana  can be used for production of paints, vanishes and cosmetic products such as soap and shampoo.