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Antifungal resistance poses a significant clinical challenge for treating invasive fungal infections. Candida albicans is responsible for candidiasis including invasive fungal infections, where most patients are immunocompromised. Therefore the success of treatment depends significantly on the effectiveness of the antifungal agent. In this study, sixteen novel furan derivatives containing the azetidinone moiety were designed and synthesized to arrive at potentially effective antifungal agents. In silico antifungal activity was carried out to identify the specificity of the novel furan derivatives for the fungal proteins using 'Glide'. Molecular docking studies were conducted on two antifungal targets; Dihydrofolate reductase of C.albicans (PDB ID: 4HOE); N-myristoyl transferase of C.albicans (PDB ID: 1IYK). Molecular docking was carried out at the Standard Precision (SP) and Extra Precision (XP) mode. The docked poses were ranked according to their docking scores (GScore) and their binding energy with the enzyme. The results obtained for the docking of the title compounds with N-myristoyl transferase of C.albicans is quite promising. Molecular docking suggests that compounds 4d, 4e, and 4h are potential inhibitors of N-myristoyl transferase and are specific in binding at the active site of the enzyme. They form Hbond with THR 211 and pi-pi stacking interactions with PHE 117, TRY 354, and TRY 225 at the active site of the protein, similar to the standard drug. However the test compounds show low docking scores against Dihydrofolate reductase of C.albicans indicating that they may not be effective against it.

Background: Catalyst speeds up any chemical reaction without changing the point of the equilibrium. Catalysis process plays a key role in organic synthesis to produce new organic compounds. Similarly, organocatalysis is a type of chemical catalysis in which the rate of a reaction is accelerated by organic catalysts. Methods: Organocatalysts have gained significant utility in organic reactions due to their less of sensitivity towards moisture, readily available, economic, large chiral pool and low toxicity as compared to metal catalysts. Organocatalysts work via both formations of covalent bonds such as enamine and iminium catalysis as well as through non-covalent interactions such as in hydrogen bonding. For example, Bakers’ yeast based organocatalysis is widely used in various organic transformations. Results: Baker’s yeast is a fermentation product and used mainly in the preparation of bread dough. It is produced by aerobic fermentation of yeast strain Saccharomyces cerevisiae. Baker's yeast consists of enzymes which can reduce a carbonyl group into a hydroxyl group with high yield and thereby making it suitable for biotransformations in organic synthesis. Conclusion: Baker's yeast is widely used as a biocatalyst in various organic reactions such as oxidation, reduction, condensation, hydrolysis, cyclization, etc. because it is readily available, inexpensive and easy to handle.

Drug discovery is a critical issue in the pharmaceutical research as it is a very cost effective and time consuming process to produce new drug candidate. So, there is number of computational advances which have significant impact in the field of computer aided drug design over the last several years. These advances can be grouped into three basic areas: conformational modeling (of small molecules, macromolecules and their complexes), property modeling (of physical, biological and chemical properties) and molecular design (to optimize physical, biological or chemical properties). Hence, computational approaches have given a tremendous opportunity to pharmaceutical companies to identify new potential drug targets which in turn affect the success and time of performing clinical trials for discovering new drug targets.

Microwave-Assisted Synthesis, Molecular Docking and Antitubercular Activity of 1,2,3,4-Tetrahydropyrimidine-5-carbonitrile Derivatives (IV) -[16 examples]. -(MOHAN, S. B.; KUMAR, B. V. V. R.; DINDA, S. C.; NAIK, D.; SEENIVASAN, S. P.; KUMAR, V.; RANA, D. N.; BRAHMKSHATRIYA, P. S.; Bioorg. Med. Chem. Lett. 22 (2012) 24, 7539-7542, http://dx.