Advanced Journal of Chemistry, Section A
Volume:5 Issue: 4, Autumn 2022

The ability of metallic compounds to be corroded when they react with the environment has been of interest as they are used in various industries and domestic applications. The corrosion inhibitive potentials of some amino acid derivatives of 1,4-naphthoquinone were studied using density functional theory by calculating their electronic properties and reactivity descriptors. The energy band gaps followed the order: E ˃ C ˃ A > F ˃ B ˃ D, suggesting that molecules B and D would react better compared with that of the other molecules. Therefore, their ability to shield metals' surface from rusting is better than others. The charge distribution showed that the compounds have sites that can donate and receive electrons via back donation, a condition that cut out for corrosion inhibition mechanisms very well. Also, the values of the fraction of electrons transferred suggest that the molecules have potential      as good inhibitors.

V600E-BRAF mutation has been detected in several malignant tumours. Developing potent V600E-BRAF inhibitors is considered an essential step in curing diverse cancer types. In this work, computational techniques such as the molecular docking simulation, ADMET evaluation, and density functional theory (DFT) calculations were applied to screen and identify the most potential V600E-BRAF  inhibitors from a series of 39 previously synthesized novel pyrrolo[2,3-b]pyridine derivatives. Five top-ranked compounds (3, 18, 32, 33, and 35) with remarkable docking scores, compared to Vemurafenib (FDA-approved V600E-BRAF inhibitor), were selected. The formation of H-bonds and hydrophobic interactions with critical residues for V600E-BRAF as Vemurafenib confirmed the high stability of these complexes. Subsequently, the compounds were screened by analyzing their drug-likeness and ADMET properties. The compounds possess safety agents and effective combination therapy as pharmaceutical drugs. The highest occupied molecular (HOMO) orbital, lowest unoccupied molecular orbital (LUMO), and energy gap values were calculated using the DFT. The molecular electrostatic potential (MEP) was analyzed to illustrate the charge density distributions that could be associated with the biological activity. Therefore, compound 35 emerged as a potential hit with enhanced pharmacological properties and could be presented as a promising cancer drug candidate.

Pesticides are utilized to control pests; however, they are persistent and included in the top 10 toxic pollutants list. Despite toxicity, organophosphorus pesticides are the most widely used pesticide nowadays. Photocatalysis is an efficient way to degrade highly persistent pesticides. Features such as small size, high porosity, high surface area, and crystalline nature make metal oxides and mixed metal oxides efficient photocatalysts for the degradation of organo-phosphorus pesticide. In the current review, degradation of organo-phosphorus pesticide parathion by mixed metal oxides such as iron oxide, cerium oxide, titanium oxide, zinc oxide, zirconium oxide, and copper oxides are discussed in light of updated research data. Total use, toxicity, degradation methods, and Photocatalysis using different metal oxides are thoroughly discussed. The review provides complete details on the photocatalysis mechanism, advancements in Photocatalysis, and advanced strategies to increase the photocatalyst's and metaloxide-based photocatalysis's efficiency.

Computers that use chemical reactions for information processing could solve problems parallel and faster than conventional computers. Developing conventional computers based on Moore's law is impossible due to some system limitations. Thus, alternative technologies are emerging. Chemical computing based on BZ reactions is one of the emerging technologies. This technology is a bridge between computer science and chemistry. Highly parallel computing, and the relative ease of laboratory experiments and simulation in two-dimensional cellular automata make chemical computing a valuable tool for developing unconventional computing. This work discusses the basic principles, functions, applications, and research progress in chemical computing. This review will also highlight the applications of chemical computing, including image processing and pattern recognition, and recent research will be addressed.

The cost and duration of novel drug discovery and synthesis have been the significant drawbacks to the chemotherapeutic treatment of breast cancer. To combat these challenges, a validated QSAR model was developed to predict the inhibitive capacities of diaryl-pyridinamine analogs against the MCF-7 breast cancer cell line and to design novel derivatives with better activities. Compound 7, with the highest activity (pIC50 = 5.347) and low residual value (0.013), was embraced as the design template. Compared to the template, the designed compounds revealed better activities ranging from pIC50 = 6.06 to 7.14. The results of molecular docking studies demonstrated that the designed compounds exhibit higher binding affinities ranging from -155.9 to -181.4 cal/mol compared to the control drug: Tamoxifen (-155.2 cal/mol). The designed compounds exhibit drug-likeness and promising ADMET properties, as revealed from pharmacokinetics studies. Therefore, the aftermaths of this research could be significant in discovering new and improved anti-breast cancer agents.

Epidermal growth factor receptor (EGFR) belongs to the tyrosine kinase receptor family and plays a significant role in critical cellular procedures in many cancers. EGFR was also identified as the main target for combating of tumor related-illness such as non-small cell lung cancer (NSCLC). NSCLC was the most common and lethal type of lung cancer, with nearly 1.8 million cases and less than 20% survival rate in every 5-years after diagnosis. This research aimed to identify potential EGFR-tyrosine kinase inhibitors (TKIs) using computer-aided techniques. The virtual screening executed identified compounds C4, C6, C14, and C26 as the hit compounds, with compound C6 as the best hit with MolDock score: -138.245 kcal/mol, re-rank score: -116.868 and pose energy: -79.4185, respectively. All the identified hit EGFR-TKIs were seen to have a higher MolDock score than the reference drug Afatinib with a MolDock score of -112.894 kcal/mol. Based on the quantum chemical calculations, compound C4 was the most reactive among the hit, with a minor energy gap of 3.20 eV. The best hit EGFR-TKIs were ascertained to be drug-like and orally bioavailable due to their compliance with the filtering criteria used in evaluating their drug-likeness. Furthermore, their average pharmacokinetic profiles were displayed based on their absorption, distribution, metabolism, excretion, and toxicity (ADMET) features. These hit EGFR-TKIs can serve as potential EGFR-TKIs because of their affinity towards EGFR-TK receptor, reactivity and safety.

Cadmium is considered one of the most dangerous and toxic metals, human carcinogenic and teratogen impacting lungs, liver, and kidney. Its allowed amount in drinking water is 5 ppb, according to the US Environmental Protection Agency (USAEPA). In the present study, cadmium was removed from wastewater using Ni-Mn nanoparticles loaded on carbon as adsorbents. The effect of the adsorption parameters, including contact time, temperature, initial metal ion concentration, adsorbent dosage, pH, and the effect of shaking speed, has been evaluated. The results indicated that maximum percentage removal of cadmium was observed at pH 6, at 25 ppm initial metal ion concentration, i.e., cadmium, at a temperature of 308 K, and optimum shaking speed was 150 rpm. At the same time, the adsorbent dosage was 0.1 g/100 mL. The contact time for the establishment of equilibrium was 40 minutes. The adsorption isotherm model, such as Freundlich and Langmuir, was applied to the experimental data, and it has been observed that equilibrium data fitted well with the Langmuir adsorption isotherm. In contrast, data did not show agreement with the Freundlich adsorption isotherm. The different kinetics models were studied, such as pseudo 1st order and pseudo 2nd order. It was determined that experimental data show significant agreement with the pseudo 2nd order kinetics. Thermodynamics studies of adsorption were performed, and the parameters such as Gibbs free-energy change (∆G), change in the enthalpy of solution (∆H), and change in disorders of the solution (∆S) were also calculated, which gives the idea of the exothermic and spontaneous nature of adsorption process. The SEM results revealed that the particles lie at 2 µm. The EDX analysis shows the composition of carbon, nickel, and manganese. The XRD analysis shows that the adsorbent is crystalline in nature and the crystal structure is monoclinic.