مشخصات پژوهش

Antimicrobial drugs, structurally diverse molecules, can be natural products, semisynthetic derivatives of natural compounds, or chemically synthesized compounds. The development of antimicrobials in general, first of all antibiotics, but also antivirals and antimalarials, revolutionized medicine in many ways, and as such is one of the greatest successes of modern medicine. Unfortunately, time with these drugs is rapidly running out. Occurrence and global spread of resistance of bacteria, fungi, viruses, and protozoan parasites to available antimicrobial medicines threaten to send humanity back to pre-antimicrobial era. Therefore, there is an urgent need not just to develop novel antimicrobials but also to introduce into practice novel therapeutic options to fight against both drug-sensitive and drug-resistant pathogens. Quinine, quinoline alkaloid isolated from the bark of the Cinchona tree in 1820, used in the treatment of malaria played a historical role in the development of quinoline alkaloids as therapeutics. These quinoline based compounds have been isolated and identified from natural sources (plants, animals, and microorganisms), and many studies have documented their antitumor, antimalarial, antibacterial, antifungal, antiviral, antiparasitic and insecticidal, anti-inflammatory, antiplatelet and other activities.In this study 4-cyclopentyl-7,7-dimethyl-2-phenyl-1,2,4,7,8,9-hexahydro-3H-pyrazolo[3,4-b]quinoline 3,5(6H) dione has been investigated as drug by density functional theory. All calculations were accomplished using the B3LYP/6-311G exchange-correlation function. Fig 1 demonstrated the structure of drug. The drug behaviour of 4-cyclopentyl-7,7-dimethyl-2-phenyl-1,2,4,7,8,9-hexahydro-3H-pyrazolo[3,4-b]quinoline 3,5(6H) dione is studied by caculating the physicochemical properties such as η, χ, μ, α, ρ, ω, σ and logp. All resulted data showed good and valuable properties for 4-cyclopentyl-7,7-dimethyl-2-phenyl- 1,2,4,7,8,9-hexahydro-3H-pyrazolo[3,4-b]quinoline 3,5(6H) dione as drug.