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

 5-Fluorouracil is one of the commonly used chemotherapy drugs in anticancer therapy; unfortunately treatment with 5-FU by solely has many drawbacks  low lipophilicity, low permeability, low molecular weight, and its relatively poor plasma protein binding; also a brief half-life therefore frequent administration is required to maintain the optimal therapeutic plasma level which in addition to its poor selectivity, drug resistance and limited penetration to cancer cells; leads to increased incidence of side-effects to healthy cells/tissues and low response rates. In order to minimize these drawbacks; 5-FU was chemically  conjugated with pyrrolidine dithiocarbamate (PDTC) in a mutual prodrug moiety (S-(9H-purin-6-yl) 3-(

The ground state proton, neutron, and matter density distributions and corresponding root-mean-square radii (rms) of the unstable neutron-rich
22C exotic nucleus are investigated by two-frequency shell model (TFSM) approach. The single-particle wave functions of harmonic-oscillator (HO)
potential are used with two oscillator parameters bcore and bhalo. According to this model, the core nucleons of 20C are assumed to move in the model
space of spsdpf. Shell model calculations are performed with (0+2)hw truncations using Warburton-Brown psd-shell (WBP) interaction. The outer (halo) two neutrons in 22C are assumed to move in HASP (H. Hasper) model space (2s1/2, 1d3/2, 2p3/2, and 1f7/2 orbits) using the HASP interaction. The halo st

To assess the contribution of Doppler broadening and examine the
Compton profile, the Compton energy absorption cross sections are
measured and calculated using formulas based on a relativistic
impulse approximation. The Compton energy-absorption cross
sections are evaluated for different elements (Fe, Zn, Ag, Au and Hg)
and for a photon energy range (1 - 100 keV). With using these crosssections,
the Compton component of the mass–energy absorption
coefficient was derived, where the electron momentum prior to the
scattering event caused a Doppler broadening of the Compton line.
Also, the momentum resolution function was evaluated in terms of
incident and scattered photon energy and scattering angle. The res

    In the drilling and production operations, the effectiveness of cementing jobs is crucial for efficient progress. The compressive strength of oil well cement is a key characteristic that reflects its ability to withstand forceful conditions over time. This study evaluates and improves the compressive strength and thickening time of Iraqi oil well cement class G from Babylon cement factory using two types of additives (Nano Alumina and Synthetic Fiber) to comply with the American Petroleum Institute (API) specifications. The additives were used in different proportions, and a set of samples was prepared under different conditions. Compressive strength and thickening time measurements were taken under different conditions. The amoun

Experimental programs based test results has been used as a means to find out the response of individual elements of structure. In the present study involves investigated behavior of five reinforced concrete deep beams of dimension (length 1200 x height 300 x width150mm) under two points concentrated load with shear span to depth ratio of (1.52), four of these beams with hallow core and
retrofit with carbon fiber reinforced polymer CFRP (with single or double or sides Strips). Two shapes of hallow are investigated (circle and square section) to evaluated the response of beams in case experimental behavior. Test on simply supported beam was performed in the laboratory & loaddeflection, strain of concrete data and crack pattern of

Background The appropriate disposal of medication is a well-recognized issue that has convened growing recognition in several contexts. Insufficient awareness relating to appropriate methods for the disposal of unneeded medicine may result in notable consequences. The current research was conducted among the public in Iraq with the aim of examining their knowledge, attitude, and practices regarding the proper disposal of unused and expired medicines. Methods The present study used an observational cross-sectional design that was community-based. The data were obtained from using an online questionnaire. The study sample included people of diverse genders, regardless of their race or occupational status. The study mandated that all pa

Background: Medicinal plants that possess antimicrobial and antioxidant properties have garnered significant attention for their role in maintaining food quality, improving safety, and impeding spoilage. They also can aid in controlling food contamination risks and augmenting the nutritional value of foods. Objective: The study aimed to obtain botanical extracts possessing antimicrobial capabilities and use them to inhibit the growth of molds and yeasts. Additionally, these extracts are aimed at prolonging product shelf life by harnessing their antioxidant attributes. Methods: Several microorganisms, including E. coli and Pseudomonas, were subjected to testing. Ethanolic alcohol, chloroform, and essential oil extracts were prepared;