Plants from the start are being used for the welfare of human and animals. About 25,000 biological active compounds are reported by different scientists. Plants itself are a complete treatment bioagent. People are still using plants and their decoction for different diseases. Saussurea lappa Clarke is the member of family Compositae. This plant is famous due to its high medical importance. The plant is commonly named as Kuth root or costus and has wide use for anticancer, antiulcer, hepatoprotective, anti-viral, anticonvulsant, antiarthritic, activities. Biologically active substance of in this plant is lactone cynaropicrin, dehydrocostus, germacrene, lappadilactone. This plant can be used to extract such bioactive compounds which can help the scientist to discover new and potential drugs. Due to such chemical composition and medicinal importance this review has been prepared for the awareness of the people to conserve their medicinal plants which can be used for potential drug discovery.

Anti-HIV drug discovery has been increasingly focusing on HIV-1-RT (reverse transcriptase) as a potential therapeutic target. Tetrahydroimidazobenzodiazepinone (TIBO) belongs to non-nucleoside group of reverse transcriptase inhibitors (NNRTIs). A computational chemistry study has been performed on a series of tetrahydroimidazo-benzodiazepinones as HIV-1-NNRT inhibitors. Problem statement: In order to search out new drug of desired activity from the lead compounds, there was need to know the interaction of drugs with their receptor i.e., type of force(s) that have predominant role. Approach: Log P and SASA have been used for measurement of hydrophobic interaction, energy of protonation for measurement of most favorable hydrogen bond acceptor site, bond length and bond strain for measurement of strength of hydrogen bond formed between drug and receptor, atomic charges, ionization potential, electronegativity, E ‡ n and E ‡ m and their difference ∆E ‡ nm for measurement of polar interaction. The 3D modeling and geometry optimization of the compounds and receptor amino acids have been done by semiempirical method with MOPAC2002 associated with CAChe software. Results: The study has shown that hydrophobic interaction is predominant and made major contribution, while hydrogen bonding and polar interactions help in proper orientation of the compound (or its functional groups) to make maximam interaction. Conclusion: In this study theoretical technique has been discussed by which new hypothetical HIV-1-NNRT inhibitors can be developed prior to their synthesis only by introducing effective hydrophobic substituents at specific sites.

ABSTRACT:Log P, solvent-accessible surface area (SASA), total energy, bond length, and bond strain of the most favorable H-bond formed between drug and receptor; and quantum chemical descriptor ⌬E ‡ nm -based quantitative structure-activity relationship (QSAR) study of tetrahydroimidazodiazepinone derivatives have been done. For QSAR study, the 3D modeling and geometry optimization of all the derivatives and receptor's amino acid have been carried out on CAChe software by applying semiempirical method using MOPAC 2002. Softness Calculator using semiempirical PM3 methods has done the atomic softness of every atom of the derivatives and receptor's amino acids. The biological activities of tetrahydroimidazodiazepinone derivatives have been taken from the literature. The predicted values of biological activity with the help of multiple linear regression analysis are close to observed activity. The cross-validation coefficient and correlation coefficient also indicate that the QSAR model is valuable. Regression analysis shows that hydrophobic interaction is predominant and made major contribution, whereas hydrogen bonding and polar interactions help in proper orientation of the compound (or its functional groups) to make maximum interaction. With the help of these descriptors, prediction of the biological activity of new derivative is possible.

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