@article { author = {Khani, Ali and Rasulzade, Hamed and Aqapur, Nazli}, title = {Green removal of hospital-medical wastes by designed integrated pyrolysis-incineration system}, journal = {Journal of Chemistry Letters}, volume = {1}, number = {3}, pages = {89-92}, year = {2020}, publisher = {Eurasian Science Society (ESS)}, issn = {2821-0123}, eissn = {2717-1892}, doi = {10.22034/jchemlett.2020.120303}, abstract = {< p>The main purpose of the present paper is to introduce the designed integrated pyrolysis-incinerator system for green removing the hospital-medical wastes (nosocomial wastes). The pyrolysis unit and incinerator are two main component of the system. The results showed that the wastes convert to a) valuable products such as hydrocarbons, non-condensable gases, carbon black and scrap metal and glass, b) the safe flue gasses according EU emission limit. In the incinerator section, only drug mixture including solutes, liquids and powders previously dissolved in water burn at temperature of 850-950 oC. The some physical properties of the obtained hydrocarbons produced from pyrolysis unit such as density (in 15.6 oC), flash point and pour point are 0.81 g.cm-3, free and}, keywords = {Nosocomial waste,Pyrolysis,Incinerator,Environment,Hydrocarbon}, url = {https://www.jchemlett.com/article_120303.html}, eprint = {https://www.jchemlett.com/article_120303_9a25ca945426f2987a6b56c71a51a82d.pdf} } @article { author = {Jalali Sarvestani, Mohammad Reza and Mert, Nihat and Vessally, Esmail}, title = {Cross-dehydrogenative coupling of aldehydes with N-hydroxyimides: An efficient and straightforward route to N-hydroxyimides esters}, journal = {Journal of Chemistry Letters}, volume = {1}, number = {3}, pages = {93-102}, year = {2020}, publisher = {Eurasian Science Society (ESS)}, issn = {2821-0123}, eissn = {2717-1892}, doi = {10.22034/jchemlett.2020.120304}, abstract = {Esterification of N-hydroxyimides to corresponding active esters (N-hydroxyimide esters) is one of the most important organic transformations not only for their importance as versatile intermediates for amides and esters but also their use as coupling partners in various C-S, C-C and C-N coupling reactions. Therefore, there is continuing interest in the development of efficient, practical, and straightforward methodologies for their construction. Nowadays, cross-dehydrogenative coupling reactions, which combine two unmodified C(X)–H (X = heteroatom) bonds for the fabrication of new C(X)–C(X) bonds, are recognized as a fundamental synthetic tool for highly atom-economical synthesis of a wide variety of organic compounds. Along this line, recently, several procedures have been reported for the synthesis of N-hydroxyimide esters through the oxidative C-O coupling of with aldehydes with N-hydroxyimides. This review highlights recent progresses in this interesting research field.}, keywords = {Cross-dehydrogenative coupling,N-hydroxyimides aldehydes,N-hydroxyimide esters,Esterification}, url = {https://www.jchemlett.com/article_120304.html}, eprint = {https://www.jchemlett.com/article_120304_8356a5df60415575582efd4e2953d3c4.pdf} } @article { author = {Kamel, Maedeh and Mohammadifard, Kamal}, title = {Comparison of bulk modulus as Benzene dense fluid using the LIR equation of state with the extended coefficients and comparison with Peng-Robinson equation of state}, journal = {Journal of Chemistry Letters}, volume = {1}, number = {3}, pages = {103-110}, year = {2020}, publisher = {Eurasian Science Society (ESS)}, issn = {2821-0123}, eissn = {2717-1892}, doi = {10.22034/jchemlett.2021.263746.1012}, abstract = {New parameters of the linear isotherm regularity, the so-called LIR equation of state, are used to calculate the bulk modulus of dense fluids. In this work, we drive an expression for the bulk modulus of dense fluids (CO, C6H6, C6H5CH3) using the linear isotherm regularity (LIR). In later stages, bulk modulus calculated by Peng - Robinson (PR) equation of state as a test of the other equation of state. Comparison of the calculated values of bulk modulus with the extended coefficients of the linear isotherm regularity with the values obtained experimentally shows the accuracy of this method to be is general, quite good.}, keywords = {Bulk Modulus,Dense fluids,LIR equation,Peng-Robinson equation}, url = {https://www.jchemlett.com/article_121952.html}, eprint = {https://www.jchemlett.com/article_121952_2593e022bf5ec78e9681724d7779df23.pdf} } @article { author = {Olasupo, Sabitu Babatunde and Uzairu, Adamu and Shallangwa, Gideon and Uba, Sani}, title = {Exploring in silico drug design and pharmacokinetics study for identification of potent antidepressant agents}, journal = {Journal of Chemistry Letters}, volume = {1}, number = {3}, pages = {111-122}, year = {2020}, publisher = {Eurasian Science Society (ESS)}, issn = {2821-0123}, eissn = {2717-1892}, doi = {10.22034/jchemlett.2021.265528.1013}, abstract = {In furtherance to our previous study, in silico drug design and pharmacokinetics study were employed on some arylpiperazine derivatives as inhibitors of serotonin transporter (SERT) for identification of potential antidepressant agents. A simulated molecular docking study carried out showed that the binding affinity between the receptor (PDB: 4m48) and the ligands range from -8.1 to -10.35kcal/mol with prominent hydrogen bonding and hydrophobic interactions. Some selected ligands displayed good binding affinity range from -9.55 to -10.35kcal/mol and remarkable biochemical interactions were revealed at the active site of the protein target compared to an FDA approved drug (Brexpiprazole) with a lower binding affinity (-9.5kcal/mol). More so, compound 15 shows an exceptional non-bonding interactions with five (5) hydrogen bonds to important amino acid residues (TYR124, ASP46, PHE319, SER421 and ASP475) at a shorter bond length (2.939Å) compared to Brexpiprazole with only one hydrogen bond to the amino acid residue (ASP401) at a longer bond length (3.754Å). Similarly, the predicted ADMET profiles revealed that all the selected compounds possessed good pharmacokinetics properties. Likewise, the computed drug-like properties of the selected compounds portends good pharmacological profiles/ bioavailability tendency as drug candidates. The BOILED-Egg graphics shows that all the selected compounds would be absorbed by the human gastrointestinal system and penetrate to the brain. Furthermore, the calculated physicochemical parameters of all the newly designed compounds having smaller molecular weights when compared with template compound with higher molecular weight satisfied the perquisites of drug-like compounds, an indication that the designed compounds would be orally bioavailable. Also, toxicity profiles of the designed compounds showed that none of the compounds portends carcinogenicity or skin sensitization toxicities. In consequence, all the selected and the designed compounds could be developed and optimized as potential antidepressant agents. However, further experimental studies and in vivo investigations are suggested to evaluate the mode of the actions and other pharmacological effects on these compounds.}, keywords = {antidepressant,Arylpiperazine,ADMET,Serotonin transporter,Docking}, url = {https://www.jchemlett.com/article_122030.html}, eprint = {https://www.jchemlett.com/article_122030_221697cd34cf797860c69813ecf2f4b5.pdf} } @article { author = {Edache, Emmanuel and Uzairu, Adamu and Mamza, Paul and Shallangwa, Gideon}, title = {Computational Modeling and Molecular dynamics Simulations of Thiazolino 2-pyridone amide analog compounds as Chlamydia trachomatis inhibitor}, journal = {Journal of Chemistry Letters}, volume = {1}, number = {3}, pages = {123-138}, year = {2020}, publisher = {Eurasian Science Society (ESS)}, issn = {2821-0123}, eissn = {2717-1892}, doi = {10.22034/jchemlett.2021.262437.1011}, abstract = {Computer-aided drug screening by 2D-QSAR, CoMFA, molecular docking, and molecular dynamics (MD) simulation may provide an effective approach to identifying promising drug repurposing candidates for Chlamydia trachomatis treatment. In this analysis, molecular descriptors were used to achieve a statistically momentous 2D-QSAR model (R2 = 0.637; Q2 = 0.5388). The 2D-QSAR model’s robustness was considered by the internal leave-one-out cross-validated regression coefficient values (Q2) and the training set values [(r^2-r0^2)/r^2]. Between the experimental and predicted pIC50 value, the overall standard deviation error of prediction (SDEP) was 0.2448, showing strong 2D-QSAR model predictability. The QSAR model was able to systematically predict anti-bacterial behavior with an R2pred value of 0.506 for the external data set 9 of the thiazolino 2-pyridone amide derivative. Comparative molecular field analysis (CoMFA (FFDSEL) Q2LOO = 0.238, R2 = 0.943) and CoMFA (UVEPLS) (Q2LOO = 0.553, R2 = 0.943) were used. CoMFA (UVEPLS) had strong certification and prediction capabilities. We analyzed the binding effect of the derivatives, where compounds 29 and 31 have the least binding energy. Compounds 29 and 31 interact with main active site residues, including Glu154, Leu142, His87, Arg150, Phe151, Asn138, Gly141, His88, Ile137, Cys85 and 145, respectively, through the binding interaction modes of the molecular docking inhibitor sequence. Further molecular dynamics simulations (MD) were performed on both compounds, and their potential binding modes were explored. Glu154, Phe151, Arg150, Asn138, Gly141, Cys145, and Ile137 have been found to play a key role in stabilizing inhibitors. Besides, the prediction of a golden triangle for the series was carried out. The findings will provide useful guidance in the future for the design of new inhibitors of Chlamydia trachomatis.}, keywords = {Chlamydia trachomatis,thiazolino 2-pyridone amide derivative,2D-QSAR,CoMFA: molecular docking,Molecular Dynamic Simulation}, url = {https://www.jchemlett.com/article_122234.html}, eprint = {https://www.jchemlett.com/article_122234_708453aa8a056f16a4ef36931c23874b.pdf} } @article { author = {Iji, Martins and Dass, Peter and Shalbugau, Kefas and Penuel, Beatrice}, title = {Synthesis and Characterization of Heterogeneous Catalysts from Magnetic Sand and Kaolin}, journal = {Journal of Chemistry Letters}, volume = {1}, number = {3}, pages = {139-142}, year = {2020}, publisher = {Eurasian Science Society (ESS)}, issn = {2821-0123}, eissn = {2717-1892}, doi = {10.22034/jchemlett.2021.271704.1017}, abstract = {In this study, magnetic sand and kaolin obtained from the Nigerian states of Adamawa and Bauchi, respectively, were impregnated and studied for the catalytic property of the hybrid material. The SEM micrograph showed pore structures consistent with catalyst materials. X-ray fluorescent data showed the presence of various dopant-like impurities in the sample which act to substitute some parts of essential atoms in the spinel structure, however, not forming another individual phase. X-ray diffraction analysis confirmed crystalline phases of the hybrid material being kaolinite (Al2Si2O5(OH)4), muscovite (K4Al12Si12O40) and quartz, Si3O6 minerals with an average crystallite size of 74.60 nm.}, keywords = {Heterogeneous catalysts,magnetic sand,Kaolin,Materials}, url = {https://www.jchemlett.com/article_127039.html}, eprint = {https://www.jchemlett.com/article_127039_297fa3096908b7a337d75fde89c88064.pdf} }