Virtual Screening: A Fast Tool for Drug Design

Computational screening of databases has become increasingly popular in the pharmaceutical research. Virtual screening uses computer based methods to discover new ligands on the basis of biological structures. Virtual screening is divided into structural based screening (docking) and screening using active compounds as templates (ligand based virtual screening). Ligand based screening techniques mainly focus on comparing molecular similarity analyses of compounds with known and unknown moiety, regardless of the methods of the used algorithm. Docking is a computational tool of structure based drug design to predict protein ligand interaction geometries and binding affinities. In this review we provide an overview of the already used ligand based virtual screening and the docking with various databases, filters, scores and applications in the recent research in the pharmaceutical field

Effect of Tephrosia purpurea (L.) Pers. Leaves on Gentamicin-Induced Nephrotoxicity in Rats

The aim of the study was to evaluate the nephroprotective and nephrocurative effects of Tephrosia purpurea (L.) Pers. leaves against gentamicin-induced acute renal injury in albino rats. The maximum free radical scavenging activity of the ethanolic extract was the basis for the selection of this extract for the in vivo study. Gentamicin (40 mg/kg, s.c.) was administered to induce toxicity in the toxic group and the ethanolic extract (200 mg/kg p.o.) was administered in all treated groups. Blood urea and serum creatinine levels were monitored to assess the effects. The antioxidant potential was also evaluated by the estimation of reduced glutathione (GSH) and malondialdehyde (MDA). Gentamicin intoxication caused significant increases in blood urea and serum creatinine levels as compared to the normal control. In the preventive regimen, the extract (200 mg/kg, p.o.) showed significant reductions in the elevated blood urea and serum creatinine. Histopathological changes were in accordance with the biochemical findings. Also in the curative regimen, the blood urea and serum creatinine levels revealed significant curative effects. In our in vivo antioxidant activity, the GSH level was significantly (P< 0.05) increased in the extract-treated groups, whereas MDA was reduced significantly (P< 0.05). Further thin layer chromatography (TLC) and high-performance thin layer chromatography (HPTLC) led us to ascertain the presence of rutin and quercetin in the extract. We were able to isolate and characterize an isolate from the ethanolic extract and characterize it on the basis of chromatographic, melting point, FTIR, NMR, and mass spectroscopic studies. The findings suggest that the ethanol extract of Tephrosia purpurea leaves possesses marked nephroprotective and curative activities without any toxicity. The proposed mechanisms for the claimed activity are antioxidant activity and the inhibition of an overproduction of NO and Cox-2 expression. These activities may be attributed to the presence of phenolics and flavonoidal compounds like rutin and quercetin. Thus, it can be said that Tephrosia purpurea could offer a promising role in the treatment of acute renal injury caused by nephrotoxins like gentamicin

Structural feature indenture for estrogen analogs as anticancer agents: De novo and Hansch Approach

1148-1153Quantitative structure activity relationships have been performed on a series of twenty-six compounds of estrogen derivatives, for their anti-proliferative activity, in order to understand the essential structural requirement for inhibition of proliferation in estrogen dependent MCF-7 human breast cancer cells. The quantitative models derived for the study illustrates the significance of the β-hydroxy group at 17th position for the drug–enzyme interaction and allowed hydrogen-bonding interaction to estrogenic receptor in optimal manner (free rotation) as compared to oxo group (restricted orientation). The results of the study also reveal the necessity of sulfonamide moiety at 3rd position of estrogen. Additionally, presence of smaller substituents at 2nd position will be conducive for the activity

Hepatoprotective activity of the fruits of Momordica dioica

The flavonoidal fraction collected from column chromatography from ethanolic extract of fruits of Momordica dioica Roxb was evaluated for hepatoprotective activity in wistar strain of albino rats of either sex against carbon tetrachloride induced hepatic damage. The fraction caused decrease in serum level of enzymes serum glutamate oxaloacetate transaminase, serum glutamate pyruvate transaminase, alkaline phosphate and total bilirubin in treated rats as compared to control. This study showed that this fraction from Momordica dioica fruits could afford a good protection against carbon tetrachloride induced hepatocellular damage. Keywords: hepatoprotective, Momordica dioica, cucurbitaceae, serum glutamate oxaloacetate transaminase, serum glutamate pyruvate transaminase, alkaline phosphate, total bilirubin Nigerian Journal of Natural Products and Medicine Vol. 9 2005: 29-3

Effects of flavonoids from Martynia annua and Tephrosia purpurea on cutaneous wound healing

Objective: Martynia annua L. (M. annua), (Martyniaccae) has been traditionally used in the treatment of epilepsy, sore throat and inflammatory disorders. The leaf paste is used topically on Tuberculosis of the lymphatic glands and wounds of domestic animals. Tephrosia purpurea (T. purpurea), (Fabaceae) has been used traditionally as a remedy for asthma, gonorrhea, rheumatism and ulcers. This study aimed to evaluate the potential wound healing effects of different fractions ofethanol extract of M. annua leaves and aerial parts of T. purpurea. Materials and Methods: Methanol fraction of M. annua (MAF-C) and ethyl acetate fraction of T. purpurea (TPF-A) were evaluated for healing potential in dead-space and burn wound models. An ointment (5% w/w) of MAF-C and TPF-A, pongamol (0.2 and 0.5% w/w) and luteolin (0.2 and 0.5% w/w) was applied topically twice a day. The effects were compared with Povidone Iodine ointment with respect to protein, collagen content, enzymatic assay and histopathological finding of granuloma tissues. Results: Ethanol extracts of M. annua and T. purpureawere exhibited total flavonoid contents of 126.2 ± 4.69 and 171.6 ± 6.38 mg (quercetin equivalent), respectively. HPLC fingerprinting confirmed the presence of luteolin in M. annua and quercetin in T. purpurea. TPF-A and MAF-C ointments (5% w/w) significantly increases the hydroxyproline and protein contents. Luteolin and pongamol ointments were also found to be effective in both wound models. Conclusion: Our findings suggested that 5% w/w ointment of TPF-A and MAF-C fractions were more effective than isolated flavonoids in wound healing which may be due to synergistic interactions between the flavonoids and other constituents

Spin reorientation in NdFe 0.5 Mn 0.5 O 3 : Neutron scattering and ab initio study

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