Current Issue : 6 Volume : 2010 Issue Number : 1-2 Articles : 7 Articles
Molecular modelling is the science (or art) of representing molecular structures numerically and simulating their behavior with the equations of quantum and classical physics. Molecular modelling programs allow scientists to generate and present molecular data including geometries (bond lengths, bond angles, and torsion angles), energies (heat of formation, activation energy, etc.), electronic properties (moments, charges, ionization potential, electron affinity), spectroscopic properties (vibrational modes, chemical shifts) and bulk properties (volumes, surface areas, diffusion, viscosity, etc.). Molecular modelling has become a valuable and essential tool to medicinal chemists in the drug design process. Molecular modelling describes the generation, manipulation or representation of three-dimensional structures of molecules and associated physico-chemical properties. It involves a range of computerized techniques based on theoretical chemistry methods and experimental data to predict molecular and biological properties. Through this review article we have tried to cover the main aspects related to molecular modelling like history, type of models, applications, functions, various software’s used in molecular modelling etc which helps the researchers and scientists to collect the detailed information of this candidate....
In the recent year, heterocyclic compound have manifold application in medicine, agriculture and all other field due to their useful biological and pharmacological properties .The substituted benzimidazole have gained attention in the resent year because substituted benzimidazole and their derivatives have wide range of biological activities like antibacterial , analgesic, antihypertensive, gastric antisecretory, anti-inflammatory, anticholinergic, spasmolytic, sedative, antiulcerous, vasodilatatory, central nervous system stimulant, antiarythmic, diuretic and antihistaminic properties. The present review focous on benzimidazole with potential activities that are now in development....
A series of azole derivatives has been synthesized and assessed for in vitro antimicrobial activity against Gram ââ?¬â?? positive and Gram ââ?¬â?? negative bacteria. In present study, hippuric acid was esterified to ethyl-2-benzamidoacetate and then reacted with hydrazine hydrate to yield 2 ââ?¬â?? benzamidoacteohydrazide. The later compound was then condensed with hydrazine hydrate, carbon-di-sulfide and phenyl isothiocyanate to obtain different azole derivatives viz. 1,2,4-triazole, 1,3,4-oxadiazole and 1,3,4-thiadiazole. All the newly synthesized compounds were characterized by IR, 1H NMR and Mass spectral data. The synthesized compounds were found to possess potential antimicrobial activity against the selected strains of Gram ââ?¬â?? positive and Gram ââ?¬â?? negative bacteria....
A series of schiff bases of fluoroquinolones were synthesized and evaluated for in vitro antiviral activity against selected strains of yellow fever virus (strain 17D) in vero cells and bovine viral diarrhea virus (BVDV – strain NADL) in MDBK cells. The synthesized compounds were also tested for anti-HCV activity on HCV sub genomic replicon replication in Huh –5-2 cells. The antiviral data revealed that the compounds Sk-6 and Sk-8 showed significant activity at 63 g/ml and 49 g/ml respectively against Yfv. The compounds Sk-2, Sk-3, Sk-4 and Sk-5 have shown very significant activity at 48, 37, 70, and 56 g/ml against BVDV. The compounds Sk-2, Sk-3, Sk-4, Sk-7, Sk-8, Sk-9 and Sk-10 have shown very significant activity against Hepatitis C-virus....
In an effort to develop a series of chalcones were prepared by claisen-schmidt condensation is introduced using silica sulphuric acid reagent under solvent free conditions in an oven. The structures of the synthesized compounds were confirmed by IR, mass spectroscopy and elemental analysis....
In present investigation, a series of 3,5-di (substitued)phenyl- 2-pyrazolines (2a-h) and 1-phenyl-3,5-di (substitued) phenyl- 2-pyrazolines(2i-p) were prepared by cyclization of hydrazine hydrate and phenyl hydrazine with α, β-unsaturated ketone (chalcones, 1a-h) using DMF solvent .The newly synthesized 2-pyrazolines were characterized on the basis of elemental analysis and spectroscopic data. The newly synthesized title compounds have been tested for their antibacterial activity. Some of the compounds exhibited encouraging results....
Some novel Oxazine substituted benzimidazoles (4a-j) were synthesized via hetero cyclization of the key intermediate of chalcone derivatives of benzimidazoles (3a-j) with urea. The structures of new synthesized compounds were characterized and confirmed by TLC, elemental analysis, IR and 1HNMR Spectroscopy. All the final products were also screened invitro for their antimicrobial activities by Cup - Plate Method. Almost all the synthesized compounds exhibited significant activity against various bacterial and fungal stains....
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