A series of 2,3,4,9-tetrahydro-β-carboline tetrazole derivatives () have been synthesized utilizing the Ugi multicomponent reaction and were identified as potential antileishmanial chemotypes. Most of the screened derivatives exhibited significant activity against the promastigote (IC from 0.59 ± 0.35 to 31 ± 1.27 μM) and intracellular amastigote forms (IC from 1.57 ± 0.12 to 17.6 ± 0.2 μM) of , and their activity is comparable with standard drugs miltefosine and sodium stibogluconate. The most active compound was further studied against the/golden hamster model at a dose of 50 mg kg through the intraperitoneal route for 5 consecutive days, which displayed 75.04 ± 7.28% inhibition of splenic parasite burden. Pharmacokinetics of compound was studied in the golden Syrian hamster, and following a 50 mg kg oral dose, the compound was detected in hamster serum for up to 24 h. It exhibited a large volume of distribution (651.8 L kg), high clearance (43.2 L h kg) and long mean residence time (10 h).

One pot two step synthesis of β-carbolinone and indolo-pyrazinone analogues via acid mediated cyclisation of Ugi intermediate has been developed with a wide substrate scope.

We have surveyed polypeptides with the optimal conformations of nests which are the common anion-binding motifs comprising 8% of the amino acids which are characterized by a structural depression or a hole. Using automated bioinformatics algorithm, novel ring structure of the nest has been found. Using automated algorithm, models of polypeptides were made in-silico (computationally) and oxygen atoms are inserted along the extension of the NH groups. These sophisticated algorithms allow insertion of atoms along the NH group at the correct distance which causes extension of the group thus forming hydrogen bond. Optimal conformations of these structures are found from these customized models. This study chapter provides a demonstration of an important discovery of optimum conformations of RL and LR nests by the use of sophisticated bioinformatics automation pipeline and a unique application of automation and control in bioinformatics.