Advanced Journal of Science and Engineering

A Comparative In Silico Investigation of Curcumin, Coumarin, and Cinnamaldehyde Interactions with the MPro of COVID-19

2023-05-08T18:35:35+0330

Due to the importance of dealing with the very recent coronavirus disease (COVID-19), the current work was done to make a comparative in silico study on investigating the efficacy of each of curcumin, coumarin, and cinnamaldehyde ligands for interacting with the main protease (MPro) of COVID-19. The single ligand models were optimized using density functional theory (DFT) calculations and their frontier molecular orbitals (FMO) features were evaluated. Next, molecular docking simulations were performed to analyze the infarctions of each ligand towards the MPro target by formations of Ligand…MPro complexes. In this case, the models were categorized by the results of both of singular and complex states to show the strength of complexes by the interacting ligand as curcumin > coumarin > cinnamaldehyde. It was interesting that the prediction of chemical hardness and chemical potential of ligands were the same as the results of Ligand…Target complexes to show suitability of investigated ligands for approaching the purpose of new drug design issues.

Characterization of Mahogany and Gmelina Sawdusts

2022-11-24T16:34:30+0330

In this study, mahogany and gmelina sawdusts were characterized by proximate and ultimate analyses, SEM, EDXRF, FTIR, XRD and TGA. The physiochemical properties showed high ash content of 15.84 and 15.35%, low volatile matter (1.73% and 1.92%), low moisture content (4.95% and 3.98%). Other results are fixed carbon (76.98% and 77.8%), carbon contents (47.37% and 47.60%), and hydrogen (2.3% and 3.2%), low nitrogen content (1.0% and 0.98%), and negligible sulfur content (0.4% and 0.3%), the calorific value are 319.24 and 327.43 kJ/g. The morphology of the samples depicts a wide variety of shapes and sizes after subjection to high temperature. The EDXRF result for mahogany are MgO, Al₂O₃, SiO₂, K₂O, CaO, and SnO₂, for gmelina are MgO, SiO₂, K₂O, CaO, SnO₂, other trace elements. Functional groups of carboxylic acids, alcohols, ketones, aldehydes, carboxyl were present while detected phases are quartz and calcite for the samples. The TGA analysis revealed the degradation at 205 ^oC and 230 ^oC, and the devolatilization stage at 205-575 ^oC, 230-638 ^oC and the carbonization at 575-835 ^oC and 638-835 ^oC for mahogany and gmelina respectively. This finding demonstrates that sawdust has the potential for various applications.

Calculating the Power of the Charging Station of Electric Vehicles with Photovoltaic Roof

2022-09-11T09:28:06+0430

The capacity of electric car charging stations can be increased by installing solar arrays on their roofs. In such a rechargeable station, power transmission can be two-way if needed. In this paper, a new method using random queue and forest theory to calculate the net power of the charging station concerning the random level of charge of the vehicles that enter it is presented. Due to the limited estimated time, a queuing system with limited input and limited capacity has been used to model the entry and exit of vehicles. Due to the limited estimated time, a queuing system with limited input and limited capacity is used to model the entry and exit of vehicles, and relation to calculate the service time in proportion to the charge level at which electric vehicles enter the charging station. To estimate the effect of photovoltaic ceilings on the capacity of the charging station, a method for estimating the maximum power of photovoltaic arrays using the random forest method has been used. Charging and discharging operations for Nissan and Tesla electric vehicles have been done by writing a priority list and in the process of simulating the actual efficiency of the inverter at the second charge level. The simulation results show that the proposed method is an accurate and efficient model for planning and estimating the parking capacity of electric vehicles with the photovoltaic roof.

Recycled Newspaper Fiber/Polypropylene Composites with Inorganic Flame Retardants: Flame Retardant and Mechanical Characteristics

2023-04-11T14:07:10+0330

This study intends to look at ways to increase the flame retardancy of composite materials made of recycled newspaper fiber (RNF) and polypropylene (PP) matrix. A melt-blending approach followed by injection molding was used to create PP/RNF composites, which have various advantages including low cost, the ability to dispose of industrial waste, and good mechanical properties. Different types and concentration of flame retardants, such as magnesium hydroxide (Mg(OH)₂) with smaller particle size and zinc borate with antimony trioxide (ZB-AT), were utilized to increase the flame resistance of the composites. The UL94 test was used to assess the composites' flame resistance. In comparison to pure PP, composite blends of PP/RNF/Mg(OH)₂ and PP/RNF/ZB-AT are more fire resistant. Depending on the application, the resulting composite may have different amounts of both elements. Although effects on tensile and impact strength have not been discussed, research has been done and publications have been made regarding improvements in the fire retardant properties of such composites. The strength of the PP/RNF/Mg(OH)₂ and PP/RNF/ZB-AT composites were discussed in relation to the effects of Mg(OH)₂ and ZB-AT concentration. Study and discussion were conducted about the tensile, flexural, and impact properties. With the addition of flame-retardants, a little drop in the mechanical characteristics of the composites was observed.

A Facile Adsorption of Fluorouracil Anticancer by the Assistance of a Boron Nitride Nanoflake: DFT Insights

2023-04-30T18:56:38+0330

Density functional theory (DFT) calculations were performed to provide insights into a facile adsorption of fluorouracil (FU) anticancer by the assistance of a representative boron nitride (BN) nanoflake. The singular models were optimized to prepare the minimized energy structures and their combinations were re-optimized to obtain the models of FU@BN complexes. Three complexes were found with different levels of adsorption strengths based on the orientation of molecular site of FU towards the BN surface. In this case, the models were achievable based on the structural energies and additional electronic features evaluations showed possibility of distinguishing the models by their frontier molecular orbitals (FMO) features. As a consequence, the models of FU@BN complexes were achievable and their electronic features indicated both of sensing and distinguishing features for confirming a facile adsorption of FU anticancer by the assistance of a boron nitride (BN) nanoflake.

Assessing Electronic Structure Features of Fullerene-Like BN and BP Nanocages

2023-05-10T17:57:52+0330

Electronic structures of representative models of boron nitride (BN) and boron phosphide (BP) nanocages were assessed in this work by employing density functional theory (DFT) calculations. The models were found achievable along with optimization calculations and they were stabilized to be analyzed for the electronic features. The frontier molecular orbital (FMO) features were evaluated including exact energies for the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels. The models were found suitable and their features were found comparable to distinguish them for further applications. Not only the exact levels of HOMO and LUMO but also their distances were different and other related parameters such as energy gap, energy of Fermi level, chemical potential, and chemical hardness were indicating the specific features for the models. Indeed, the BP nanocage was found more suitable regarding a higher conductivity rate and a lower chemical hardness in comparison with the BN nanocage. On the other hand, both models were found measurable by variations of electronic structure features for developing their further applications.