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

A new Schiff base of 4- flourophenyl-4- nitrobenzyliden (L) ,was prepared and used to prepare a number of metal complexes with Cr (III) , Fe (III), Co(II) ,Ni (II) and Cu (II). These complexes were isolated and characterized by (FITR),UV-Vis spectroscopy and flame atomic absorption techniques in addition to magnetic susceptibility, and conductivity measurements. The study of the nature of the complexes formed in ethanol was done following the molar ratio method gave results, agreed with those obtained from isolated solid state studies. The antibacterial activity for the ligand and its metal complexes were examined against two selected microorganisms, Pseudomonas aeruginosa and Staphylococcus aureus.The results indicated that the complexes

In search of novel antibacterial agent, a series of new isatin derivatives (3a-d) have been synthesized by condensation isatin (2,3-indolinendione) with piperidine (hexahydropyridine), hydrazine hydrate and Boc-amino acids respectively. Compounds synthesized have been characterized by IR spectroscopy and elemental analysis. In addition, the in vitro antibacterial properties have been tested against E. coli, P. aeruginosa, and Bacillus cereus, S. aureus by employing the well diffusion technique. A majority of the synthesized compounds were showing good antibacterial activity and from comparisons of the compounds, compound 3d has been determined to be the most active compound.

الوصف New complexes of Cu (ll), Ni (II)„Co (II), and Zn (ll) with 2-amino-5-p-Flouro Phenyl 1, 3, 4-Thiadiazole have been synthesized. The products were isolated, studied and characterized by physical measurements, ie,(FT-IR)„UV-Vis and the melting points were determined. The new Schiff base (L) has been used to prepare some complexes. The prepared complexes were identified and their structural geometry were suggested

This study includes synthesis of some nitrogenous heterocyclic compounds linked to amino acid esters or heterocyclic amines that may have a potential  activity as antimicrobial and/or cytotoxic.  Quinolines are an important group of organic compounds that possess useful biological activity as antibacterial, antifungal and antitumor .8-Hydroxyquinoline (8-HQ) and numerous of its derivatives exhibit potent activities against fungi and bacteria which make them good candidates for the treatment of many parasitic and microbial infection diseases.

These pharmacological properties of quinolones  aroused our  interest in synthesizing several new compounds featuring heterocyclic rings of the quinoline derivatives linke

New Schiff bases derivatives [IV]a-e is prepared via condensation of Derythroascorbic acid with p-substituted aldehydes in dry benzene. To obtain these derivatives, the 5,6-O-isopropylidene-L-ascorbic acid[I] was chosen as starting material, compound prepared from the reaction of L-ascorbic acid as starting material. Compound[I] was prepared from the reaction of L-ascorbic acid with dry acetone in the presence of hydrogen chloride. The esterification of hydroxyl groups at C-2 and C-3 positions with excess ofethyl α –chloroacetate in the presence of sodium acetate produce acorresebonding ester [II] , which was condensed with hydrazine hydrate to give new hydrazide [III] . The new Schiff bases [IV]a-e were synthesized by reaction of acid h

4-((2-hydroxy-3,5-dinitrophenyl)diazenyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one was produced through the reaction of diazonium salt from 4-amino antipyrine with 2,4-dinitrophenol. This ligand is examined by (UV-Vis, FTIR,1H,13CNMR, and LC-Mass) spectral techniques and micro elemental analysis (C.H.N.O). Co(II), Ni(II), Cu(II), and Zn(II) complexes were also performed and depicted. Metal chelates were distinguished by utilizing flame atomic absorption, infrared analysis, and elemental, visible, as well as ultraviolet spectroscopy, in addition to conductivity and magnetic quantification. Methods of mole ratio and continuous contrast have been studied to determine the nature of the compounds. Beer's law was followed throughout a co

The present work involved synthesis of serval new substituted tetrazole via Schiff bases for trimethoprim drug by two steps. The first step involved direct reaction of different ketones and aldehydes with trimethoprim producing the corresponding Schiff bases (1-10), whereas the second step, involved preparation new tetrazoles derivatives (11-20) through reaction of the ready Schiff bases (in the first step) with sodium azidein in dioxin. The prepared compounds were characterized by UV, FT-IR, and some of them by 13C-NMR, 1H-NMR spectroscopy and physical properties.

In the present paper we report the synthesis of a new ligand [HL][(2-1-[(2-hydroxy-benzylidene)-hydrazono]-ethyl) benzene-1, 3, 5-triol and its complexes with (Mn", Fe", Cd", and Hg") The ligand was prepared in two steps. In the first step a solution of salicylaldehyed in methanol reacted under reflux with hydrazinemonohydrate to give an intermediate compound which reacted in the second step with 2, 4, 6-trihydroxidernonohydrate giving the tientioned ligand. The complexes were synthesis by direct reaction of the corresponding metal chloride with ligand. The ligand and the complexes have been characterized by spectroscopic methods [" H NMR, IR, UV-Vis,, atomic absorption], HPLC microanalysis along with conductivity measurements. From the abo