SILICO MODELING AND DOCKING OF Cch1 PROTEIN OF CANDIDA GLABRATA WITH FDA-APPROVED DRUGS: A DRUG REPURPOSING APPROACH

Objective: Candida-associated mortality rate is increased worldwide in past few years due to increased resistance to available antifungal agents,where Candida glabrata has emerged as one of the most upcoming pathogens. To combat the Candida infection, new drug molecule is required. Hence,we have studied the antifungal potential of some FDA-approved drug by in silico tools against Cch1, membrane Ca+2 channel protein of C. glabrata.Methods: The 3D structure of Cch1 was predicted by Swiss modeling tool. Secondary structure was predicted by Sopma software. The docking ofFDA-approved drugs with C. glabrata Cch1 was done by iGemdock and Hex software separately.Results: We have tested total nine drugs against Cch1. Amlodipin besylate exhibited best binding energy (–372.16 kcal/mol and –185 kcal/mol foriGemdock and Hex, respectively) followed by Artesunate (–266.97 kcal/mol and –164.6 kcal/mol), Etazolate –244.35 kcal/mol and –163.9 kcal/mol).Conclusion: Amlodipin besylate has the best antifungal properties and could be used as drug after further in vitro and in vivo studies. It can be directlycome in practice since its toxicological testing has already been done.Keywords: Candida glabrata, CCH1, Calcium channel, Docking, Drug repurposing

Green Synthesis of Copper Oxide Nanoparticles from the Leaves of <i>Aegle marmelos</i> and Their Antimicrobial Activity and Photocatalytic Activities

The leaves of the Aegle marmelos plant were used for the green synthesis of copper oxide nanoparticles and further characterized by different techniques, including (Ultra Violet-Visible) UV-Vis, Scanning electron microscopy (SEM), Energy dispersive X-ray (EDX), Transmission electron microscopy (TEM) and X-ray diffraction (XRD). The UV-Vis showed a peak at 330 nm, which may be due to the Surface Plasmon Resonance phenomenon. XRD analysis showed the crystalline nature of copper oxide nanoparticles (CuO NPs). In contrast, SEM showed that nanoparticles were not aggregated or clumped, EDX showed the presence of elemental copper., and further, the TEM analysis revealed the average particle size of copper oxide nanoparticles to be 32 nm. The Minimum Inhibitory Concentration (MIC) for Escherichia coli (E. coli) and Staphylococcusaureus (S. aureus) was found to be 400 µg/mL, whereas for Candida albicans (C. albicans) and Candida dubliniensis (C. dubliniensis) it was 800 µg/mL. The zone of inhibition in the well diffusion assay showed the antimicrobial activity of copper oxide nanoparticles, and it also showed that as the concentration of copper oxide nanoparticles increased, the zone of inhibition also increased. Further, the electron microscopic view of the interaction between copper oxide nanoparticles and C. albicans cells showed that CuO NPs were internalized and attached to the cell membrane, which caused changes in the cellular structure and caused deformities which eventually led to cell death. The prepared CuO NPs showed significant photocatalytic degradation of organic dyes in the presence of sunlight

Dimercaptosuccinic Acid Functionalized Polystyrene Column for Trace Concentration Determination of Heavy Metal Ions: Experimental and Theoretical Calculation Studies

Metal ion studies in wastewater are required on a regular basis for environmental monitoring and assessment. Less metal ion concentrations and the interference from complex sample matrices remains challenging for instrumental quantification. Herein, we proposed a fix-bed solid phase extraction method, consisting of a newly prepared dimercaptosuccinic acid functionalized polystyrene beads. The ligand forms stable complex with Hg(II), Pb(II), and Cd(II), evident by experimental as well as density functional theory. The metal-ligand stabilization energy calculations, suggested the higher selectivity of polystyrene dimercaptosuccinic acid (PSDMSA) toward Pb(II) compared to Cd(II) and Hg(II). The prepared adsorbent was utilized to enrich Hg(II), Pb(II), and Cd(II) ions from environmental samples. Column parameters were studied in detail and optimized accordingly. The preconcentration factor for Hg(II), Pb(II), and Cd(II) were found to be 900, with the preconcentration limit of 0.74 µg L−1. The detection limit for Pb(II), Cd(II), and Hg(II) ions was found to be 1.3 ± 0.2, 1.5 ± 0.3, and 1.8 ± 0.3 ng L−1, respectively. The method accuracy was tested against systematic and continuous errors by standard addition method (&lt;5% RSD). Real samples was successfully analyzed following the proposed method

De novo pathway is an active metabolic pathway of cysteine synthesis in Haemonchus contortus

Not AvailableHaemonchus contortus, commonly known as Barber's pole worm, is an economically important gastrointestinal nematode of sheep and goats especially in tropical and sub-tropical regions of the world. Cysteine synthesis is a very important metabolic pathway for the parasite, however the functional aspects of cysteine synthesis in parasite are largely unknown. The key question which we have investigated in the study is; whether the parasite uses a de novo pathway of cysteine synthesis, which is unknown in multicellular organisms of the animal kingdom and known to be absent in mammals. Directional cloning of the cysteine synthase (CS) gene was done in pET303 champion vector using restriction sites XbaI and XhoI. The CS gene of the H. contortus was closely related to CS-A protein of Oesophagostomum dentatum and a hypothetical protein of Ancylostoma ceylanicum. Recombinant protein of the H. contortus CS (rHCCS) gene was expressed using pET303 vector in pLysS BL21 strain of E. coli and subsequently purified by Ni-NTA affinity chromatography. Western blot using anti-His tag antibody confirmed the presence of rHC-CS. Biochemical assay, FTIR and enzyme kinetics studies revealed that rHC-CS used O-acetyl serine as substrate to produce cysteine using de novo pathway and CS activity was also confirmed with the homogenate of H. contortus. Upregulation of CS transcripts in the adult and its downregulation in the L3 larval stage suggests that de novo pathway contributes to the cysteine requirement of mature H. contortus. It is concluded that de novo pathway is an active metabolic pathway in H. contortus.Department of Science and Technology, Government of Indi

Regio- and stereoselective functionalization of alkenes with emphasis on mechanistic insight and sustainability concerns

Alkene is an attractive substrate for chemists due to its easy availability and reactivity towards large number of reactants affording diverse range of organic compounds. It reacts under ionic and free radical mechanisms including single electron transfer (SET). In this review, strategies used for C–C and C-heteroatom functionalization of alkene has been discussed with emphasis on the regio, stereoselectivity, mechanistic detail and sustainability aspects. These strategies mainly follow the free radical mechanism, and the highly reactive carbon radicals show uncontrollable regio- and stereoselectivities. Thus these strategies still need to be focused; especially in the asymmetric versions. The regio- and stereoselectivities of functionalization of alkenes have been highlighted and debated. In addition, the hazardous reagents such as Cl2, Br2 I2, CO, peroxides, and benzene have also been discussed with the emphasis on their impact on the environment. Their plausible green alternatives have also been suggested, such as MX as halogen replacement; CO surrogates (formaldehyde etc.); sustainable aromatic solvents as benzene replacement. The non-green strategies relying on pre-formed silyl hydride and their green alternative strategies such as transfer hydrogenations have also been indicated. The applications of the functionalization of alkenes for the total synthesis of bioactive compounds have also been discussed in detail. In addition, future perspectives are also highlighted for further developments in the functionalization of alkenes

Prevalence of malnutrition in children with congenital heart disease

Objectives: To determine the prevalence of malnutrition in children with congenital heart disease (CHD). Methods: A cross-sectional study was conducted among 300 children diagnosed with CHD who were being managed in pediatric cardiology clinics. As part of the study, various anthropometric measurements such as height, weight, and mid-upper arm circumference (MUAC) were recorded for each child. The assessment of malnutrition was determined based on the Z score, where a Z score below -2 denoted moderate to severe malnutrition, and a Z score below -1 indicated mild malnutrition. Results: There were 300 participants in the research who had been diagnosed with congenital cardiac disease, and 59% of them were men. The median age ranged from 17.8 to 14 months. The study population had an overall malnutrition prevalence of 86.7%.&nbsp; 13.3% of the total individuals were malnourished-free, 27% had minor malnutrition, 36.6% had middle-range malnutrition, and 23% had severe malnutrition. Analysis of group 1, which included patients with cyanotic illness and pulmonary hypertension, revealed that all of the patients were malnourished. 6.6% of the individuals in this category had moderate malnutrition, whereas 93.3% had severe malnutrition. Patients in Group 2 had cyanotic illness but no pulmonary hypertension