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-(

This experiment presented essential oils by GC/MS, pigment content, and their antioxidant activities as well as sensory evaluation of delight samples. Limonene (66.88%) was the most prevalent yield. The peels of clementine had DPPH and ABT Scavenging activity. All levels of pigment extract had better scores for all sensory values and recorded acceptable scores in terms of appearance, color, aroma, and overall acceptability compared to control delight. Besides, delight samples containing 15 mg astaxanthin pigment extract showed maximum sensory scores compared to other samples and control delight. On the other hand, the product was less acceptable to the panelists compared to control in the case of the addition of 3.75 mg astaxanthin pigme

Background: The best material for dental implants is polyetherketoneketone (PEKK). However, this substance is neither osteoinductive nor osteoconductive, preventing direct bone apposition. Modifying the PEKK with bioactive elements like strontium hydroxyapatite is one method to overcome this (Sr-HA). Due to the technique's capacity to provide better control over the coating's properties, RF magnetron sputtering has been found to be a particularly useful technique for deposition. Materials and methods : With specific sputtering conditions, the RF magnetron technique was employed to provide a homogeneous and thin coating on Polyetherketoneketone substrates.. the coatings were characterized by Contact angle, adhesion test, X-ray

Background: The best material for dental implants is polyetherketoneketone (PEKK). However, this substance is neither osteoinductive nor osteoconductive, preventing direct bone apposition. Modifying the PEKK with bioactive elements like strontium hydroxyapatite is one method to overcome this (Sr-HA). Due to the technique's capacity to provide better control over the coating's properties, RF magnetron sputtering has been found to be a particularly useful technique for deposition.

Materials and methods : With specific sputtering conditions, the RF magnetron technique was employed to provide a homogeneous and thin coating on Polyetherketoneketone substrates.. the coatings were characterized by Contact angle, adhesion test, X-ray dif