Comparison and Determine Characteristics Potentials of HOMO/ LUMO and Relationship between Ea and Ip for Squaraine Dyes (SQ1, SQ2) by Using Cyclic Voltammetry and DFT/TD-DFT

The electrochemical properties of the squaraine dyes (SQ1 & SQ2) were investigated. The effects of the chemical structures of two SQ1&SQ2 dyes were selected in relation to the variable property of -COOH substituent for SQ1 compared to SQ2 which is without substituent and determine their potential energy levels in ground and excited states HOMO and LUMO. The HOMO energy levels of the SQ1 & SQ2 dyes are -5.19 eV and -5.16 eV. The LUMO energy levels are calculated to be -3.08 eV and -3.1eV respectively. The ground state geometry has been computed by applying density functional theory (DFT). The excitation energy was calculated by using time-dependent (DFT-TD) at DFT/B3LYP/6-31G** level of theory. The -COOH substituent affect the potential values, but the effect is small. The Ip range from -4.901 to -6.072 eV for SQ1 and -4.971 to -6.362 eV for SQ2 showed that the -COOH acid substituent exert a small effect on the frontier orbital energy level. The relationship between Ea and Ip was evaluated as a good slope 0.99 between HOMO and LUMO for SQ1& SQ2, this implies the feasibility and validity of the theoretical estimation and the experimental determination

Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug

Quinoxaline derivatives with the molecular formula C8H6N2] also named benzopyrazines, which are a valuable class of heterocyclic compounds useful for their numerous industrial and pharmaceutical applications. The new isoxazolquinoxalin (IZQ) 3-pheny1-14(3-(p-toly1)-4,5-dihydroisoxazol-5yl)methyl)quinoxalin-2(1H)- one (5) has been synthesized with good yield by stirring the compounds of 1-allyl-3-phenylquinoxalin-2(1H)-one (3, 3.8mmol), and (E)-4 methylbenzaldehydeoxime (4, 1.3mmol) in 20 ml of chloroform. The aqueous solution of sodium hypochlorite (10 ml of water bleach 12 degrees) was added drop wise using bromine funnel. The mixture was stirring at 0 degrees C temperature for 6 hours. Then it dried to obtain a crude product which on recrystallization with ethanol afforded the title compound (5) as colourless rectangular block shape crystals, and then confirmed by H NMR, LC-MS spectra. The structure of the compound has been confirmed by single crystal X-ray diffraction technique. The compound crystallizes in the monoclinic crystal system with the space group P2(1)/c. The unit cell constants; a =15.9437(6) angstrom, b =16.3936(6) angstrom, c =7.4913(3) angstrom, and beta =94.178(2)degrees. DFT calculations were carried out and HOMO-LUMO energy levels have been determined. In the structure, both Intermolecular and intramolecular hydrogen bonds of the type C-H center dot center dot center dot O were observed along with C-H center dot center dot center dot cg interactions. Hirshfeld surface studies were performed to understand the different interaction contacts of the molecule and the molecular packing strength of the crystal. Energy frameworks were constructed through different intermolecular interaction energies to investigate the stability of the compound and to know type of the dominate energy. Docking studies predicted anti-cancer activity of the title molecule against homo sapiens protein (pdb code:6HVH) and exhibited prominent interactions at active site region. (C) 2021 Elsevier B.V. All rights reserved

Gender difference among newly reported HIV patients attending HIV center- Alsadqa teaching hospital - Aden

     Gender is a clear contributor to disease pathogenesis in multiple infectious diseases.There were different studies identifying that effect of biological sex are challenging,work to date has yielded important insights. HIV disease progression and clinical manifestations differ among women and men because of biological and socioeconomic factors. This is a descriptive prospective study, the main objectives of study is identify sex difference among newly reported HIV patients attending HIV Center at AlsadqaTeaching Hospital Aden, from 1st January 2021 to 31stJan 2022.Most of the patients were males with 74.6% andthe mean age was 38.79 ± 10.38 in stage 4 with 28.6% and death were 7.9%, while female mean were younger age 32.44 ± 8.23.From this study, we conclude that male patients were the most common attendant to HIV Center but in late stage 4, with heigh mortality in comparison to female.</jats:p

Attitude of dental students toward diabetes counseling, monitoring and screening in Faculty of Dentistry - Aden University

Globally, 425 million people have diabetes mellitus (D.M). It is well established that diabetes is associated with oral manifestations which display an increased risk of oral disorders. It is estimated that approximately 5% of all patients seen in dental offices have diabetes. Considering the large number of patients with undiagnosed diabetes who visit the dentists were well-positioned dentists will be able to detect undiagnosed cases early by recognizing oral manifestations and referring suspected to a physician for further diagnostic workup. Dental professionals being a part of health care team members, also share the responsibility of screening and counseling patients for various systemic and infectious diseases.The aim of this study is to examine students' attitudes towards diabetes counseling, monitoring, and screening.A cross-sectional survey for 372 from the first and fifth-year students, who completed the self-administrated questionnaires during Nov 2017, was conducted. Most dental students agree with educating patients about the risk of diabetes to oral and overall health and wellbeing, which consider part of their professional responsibility with an interesting agreement for referring patients with high blood glucose to medical evaluation. Less than half of students believe that dental professional time can be spent on other things rather than obtaining blood glucose for patients and more than half of them consider the use of glucometer in dental practice for screening, monitoring, and reading within the scope of dental practice. Attitudes of students for diabetes education, monitoring, and screening play an important role in future dealing with the patients in real practice.</jats:p

Water Extract of Dragon Fruit Peel Catalyzed Synthesis of Dihydropyridines By Hantzsch Condensation

Nowadays, natural substances are increasingly used in organic synthesis for their safety aspects towards the environment.  That is why we identified a natural substance through which it promoted the organic reaction, and it could be sustainable and from plant sources obtained, and through this natural substance, it promotes the synthesis of dihydropyridine and its derivatives under solvent-free conditions.  We have resorted to this method, being economical, free of minerals and solvents, to create highly functional dihydropyridine derivatives. It is promoted by the water extract of dragon Fruit (WED) at a temperature of (800C) . these (WED) promoted reactions are found to afford high yield for the  desired products and this method is  Protocol an alternative to the current procedures.</jats:p