IN SILICO ANALYSIS AND MOLECULAR INTERACTIONS STUDIES OF SELECTED PHYTOCONSTITUENTS FROM ANDROGRAPHIS PANICULATA AS POTENTIAL INHIBITORS OF MONOAMINE OXIDASE B

ABSTRACTObjective: The objective of the present study is to explore novel drug lead constituents from Andrographis paniculata for the treatment of Parkinson'sdisease.Methods: Phytoconstituents from A. paniculata were screened, and their activity against the monoamine oxidase B (MAO-B) protein was analyzed usingMolegro Virtual Docker software. The binding energy and interaction of the phytoconstituents with the protein were analyzed. The phytoconstituentswere also analyzed for their compliance toward Lipinski's rule of five.Results: Molecular docking studies were performed using Molegro Docking software. The compound neoandrographolide exhibited more potentinhibitory activity with a MolDock score of −126.78 Kcal/mol compared to that of the standard drug Zelapar which exhibited a MolDock score of−49.95 Kcal/mol. The docked pose of the compound neoandrographolide fits exactly at the active site with a maximum number of H-bond interactions.Conclusion: The present study suggests that neoandrographolide could be used as a potent inhibitor of MAO-B protein. However, it has to be validatedusing in-vivo and in-vitro studies to suggest the potency of neoandrographolide to inhibit the target protein, which could make neoandrographolide asan effective drug lead for the treatment of Alzhemier's disease.Keywords: Andrographis paniculata, Monoamine oxidase B protein, MolDock, Alzhemier's disease

Optimization of electrocoagulation process for treatment of rice mill effluent using response surface methodology

The present work explores the impact of electro coagulation (EC) method on the treatment of waste from rice mill industries using two different electrode materials (Iron (Fe) and Aluminum (Al)). The influence of different parameters such as inter-electrode distance (4-7 cm), effluent pH (6-8), current density (10-30 mA/cm2) and treatment time (20-40 min) on the reduction of chemical oxygen demand (COD), total dissolved solids (TDS) and total soluble solids (TSS) of rice mill effluent (RME) was evaluated through batch experimental runs using BoxBehnken design. Results reveal that the percentage removal of COD, TDS and TSS increased up to an interelectrode distance of 6 cm, pH of 7, current density of 20 mA/cm2 and treatment time of 30 min and then decreased for both electrodes. In addition, mathematical models were developed for both electrodes in order to predict the experimental data. A numerical optimization method was applied to find out the optimal operating parameters to treat RME, and the percentage removal of COD, TDS and TSS was found to be 94.79, 96.62 and 88.76 %, using the Al electrode, as well as 76.63, 78.51 and 72.03 %, for the Fe electrode, respectively. The comparison of the results attained demonstrate that the Al electrode is more suitable to treat RME than Fe using EC method

Insilico Analysis of Phytoconstituents from Allium sativum as Potential Inhibitors of Inha in Mycobacterium tuberculosis

ABSTRACT Tuberculosis is leading cause of death among the global bacterial infections. The main causative for tuberculosis is Mycobacterium tuberculosis, which will survive in its host human being for decades in latent or chronic levels. In addition, the late multidrug resistance at a disturbing rate accompanies the appearance of tuberculosis. The quick spread of resistance to initial stage treatment medications has redirected the focus of the medical community in the creation of an array of new drug against Mycobacterium tuberculosis. The InhA protein is a component of Fatty acid synthetase (FAS) II and exhibits an NADH reliant enoyl-ACP reductase activity. InhA is a vital enzyme of M.tuberculosis in control of cell wall synthesis, which can turn out to be a great focus for the synthesis of anti-tubercular treatment. Inspired from the offering biological actions of phytoconstituents from Allium sativum, the current research concentrates on looking at novel lead compounds from the plant. Molecular docking studies were carried out employing specific phytoconstituents from A.sativum with the protein InhA target. Ajoene shows much more encouragingresults with a Mol Dock rating of 80.6047Kcal/mol, as opposed to the typical initial line drug isoniazid (Moldock score: -58.7028 Kcal/mol). Molecular docking prediction indicate that Ajoene could be formulated into a possible treatment drug for Mycobacterium tuberculosis