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One of the most common viral infections worldwide is the Human Papilloma Virus (HPV) which has been linked to cancer and other diseases in many countries. Monosaccharide esters are significant in the field of carbohydrate chemistry because they are efficient in the synthesis of pharmacologically active compounds. Therefore, the present study aimed to perform thermodynamic, molecular docking and molecular dynamics study of a series of previously designed monosaccharaides, methyl β-d-galactopyranoside (MGP, 1) esters (2–10) with along with their physicochemical and pharmacokinetic properties. We have optimized the MGP esters employing the DFT study at the B3LYP/6-311 + G (d,p) level of theory. The subsequent analysis also investigated the electronic energies, enthalpies, entropies, polarizability, and natural bond orbital (NBO) of these modified esters. Then, MGP esters were docked into CTX-M-15 extended-spectrum beta-lactamase from Escherichia coli (PDB: 4HBT) and E2 DNA-binding domain from human papillomavirus type 31 (PDB: 1A7G), and the results revealed that most of the esters can efficiently bind to the target. Desmond was used to doing molecular dynamics simulations at 200 ns in addition to molecular docking to look at the binding conformational stability of the protein–ligand complex. Based on RMSD and RMSF, it was determined that the stability of the protein-ligand combination was maintained during the whole 200 ns simulations for all compounds. Finally, a pharmacokinetic study suggests that modified esters of MGP exhibited better pharmacokinetic characteristics and were less hazardous than the parent drug. This work demonstrated that potential MGP esters can efficiently bind to 4HBT and 1A7G proteins and opened avenues for the development of newer antimicrobial agents that can target dangerous pathogens. Communicated by Ramaswamy H. Sarma

6-Methyl-7H,8H,9H-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-onehas been synthesized, characterized by spectroscopic techniques (FT-IR, 1H and 13C NMR) and finally the structure was confirmed by sing...

This paper presents a robust fault detection and isolation (FDI) scheme for a variable speed wind turbine. The proposed scheme (extreme learning machine–state-dependent differential Riccati...

The possibility of estimating groundwater inflow to irrigation drains in Minia, Egypt, using stable isotopes has been explored. The evaporation pan technique described here makes use of small variations in the concentration of naturally occurring stable isotopes (oxygen-18 and deuterium) in irrigation-fed groundwater and surface water as well as agricultural drainage water. The agreement between the stable isotope pan experiments carried out at Minia with others conducted at different locations in Egypt makes it feasible to estimate the inflow of groundwater to be about 42% of the total drainage water.

A hydrochemical and environmental isotopes study was undertaken for Mallawi area in El-Minia province in upper Egypt. The results of hydrochemical analysis indicate that the salinity ranges from 200–950 ppm and that the predominate water type is meteoric and mixed water. The interrelation between different anions and cations were discussed in terms of probable different contribution of dissolution of either halide minerals or gypsum or limestone rocks. The correlation between the deuterium content and the salinity as well as the major anions has been studied to determine the recharge source. The results indicate a trend of decrease of salinity chloride and sulphate content with increasing deuterium concentration, while the bicarbonate shows the opposite relationship. The hydrochemical and environmental isotopes data point out a recent recharge of groundwater with some contribution of palaeowater (characterized by low content of deuterium, oxygen 18 and no tritium). This contribution is different from well...

(1983). The state of women's studies in the Sudan. Review of African Political Economy: Vol. 10, No. 27-28, pp. 130-137.

Isotopic and chemical analysis for spring waters from El-Fayoum area have been used to identify the recharge sources of these waters. The similarity of the isotopic content between the springs and River Nile and Bahr Youssef indicates that the springs are recharged mainly from the seepage of surface water. The springs have about twice the salinity of surface waters due to increases in Ca++, Mg++ and HCO3 − concentrations while Lake Quarun is greatly enriched in both major element chemistry and heavy isotopes relative to surface waters and springs. Most of the trace elements were highest in daline Lake Quarun, lowest in surface waters, and intermediate in the springs. Very high nitrate pollution was observed in one of the springs.