Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

This study presents a practical method for solving fractional order delay variational problems. The fractional derivative is given in the Caputo sense. The suggested approach is based on the Laplace transform and the shifted Legendre polynomials by approximating the candidate function by the shifted Legendre series with unknown coefficients yet to be determined. The proposed method converts the fractional order delay variational problem into a set of (n ＋ 1) algebraic equations, where the solution to the resultant equation provides us the unknown coefficients of the terminated series that have been utilized to approximate the solution to the considered variational problem. Illustrative examples are given to show that the recommended appro

Adsorption techniques are widely used to remove organics pollutants from waste water particularly, when using low cost adsorbent available in Iraq. Al-Khriet powder which was found in legs of Typha Domingensis is used as bio sorbent for removing phenolic compounds from aqueous solution. The influence of adsorbent dosage and contact time on removal percentage and adsorb ate amount of phenol and 4- nitro phenol onto Al-Khriet were studied. The highest adsorption capacity was for 4-nitrophenol 91.5% than for phenol 82% with 50 mg/L concentration, 0.5 gm. dosage of adsorbent and pH 6 under a batch condition. The experimental data were tested using different isotherm models. The results show that Freundlich model resulted in the best fit also

   Molecular barcoding was widely recognized as a powerful tool for the identification of organisms during the past decade; the aim of this study is to use the molecular approach to identify the diatoms by using the environmental DNA. The diatom specimens were taken from Tigris River. The environmental DNA(e DNA) extraction and analysis of sequences using the Next Generation Sequencing (NGS) method showed the highest percentage of epipelic diatom genera including Achnanthidium minutissimum (Kützing) Czarnecki, 1994 (21.1%), Cocconeis placentula Ehrenberg, 1838 (21.3%) and Nitzschia palea (Kützing) W. Smith, 1856 (16.3%).

   Five species of diatoms: Achnanthidiu

    In this paper, the ability of using corn leaves as low-cost natural biowaste adsorbent material for the removal of Indigo Carmen (IC) dye was studied. Batch mode system was used to study several parameters such as, contact time (4 days), concentration of dye (10-50) ppm, adsorbent dosage (0.05-0.25) gram, pH (2-12) and temperature (30-60) oC. The corn leaf was characterized by Fourier-transform infrared spectroscopy device before and after the adsorption process of the IC dye and scanning electron microscope device was used to find the morphology of the adsorbent material. The experimental data was imputing with several isotherms where it fits with Freundlich (R2 = 0.9937) and followed pseudo second order kinetic. The hi

In this paper, the ability of using corn leaves as low-cost natural biowaste adsorbent material for the removal of Indigo Carmen (IC) dye was studied. Batch mode system was used to study several parameters such as, contact time (4 days), concentration of dye (10-50) ppm, adsorbent dosage (0.05-0.25) gram, pH (2-12) and temperature (30-60) ^oC. The corn leaf was characterized by Fourier-transform infrared spectroscopy device before and after the adsorption process of the IC dye and scanning electron microscope device was used to find the morphology of the adsorbent material. The experimental data was imputing with several isotherms where it fits with Freundlich (R² = 0.9

Development and population expansion have the lion's share of driving up the fuel cost. Biodiesel has considerable attention as a renewable, ecologically friendly and alternative fuel source. In this study, CaO nanocatalyst is produced from mango leaves as a catalysis for the transesterification of waste cooking oil (WCO) to biodiesel. The mango tree is a perennial plant, and its fruit holds significant economic worth due to its abundance of vitamins and minerals. This plant has a wide geographical range and its leaves can be utilized without any negative impact on its growth and yield. An analysis was conducted to determine the calcium content in the fallen leaves, revealing a significant quantity of calcium that holds potential fo

This paper presents the ability to use cheap adsorbent (corn leaf) for the removal of Malachite Green (MG) dye from its aqueous solution. A batch mode was used to study several factors, dye concentration (50-150) ppm, adsorbent dosage (0.5-2.5) g/L, contact time (1-4) day, pH (2-10), and temperature (30-60)   The results indicated that the removal efficiency increases with the increase of adsorbent dosage and contact time, while inversely proportional to the increase in pH and temperature. An SEM device characterized the adsorbent corn leaves. The adsorption's resulting data were in agreement with Freundlich isotherm according to the regression analysis, and the kinetics data followed pseudo-first-order kinetic with a correlation