Master's Dissertations

Permanent URI for this collectionhttps://kr.cup.edu.in/handle/32116/156

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Subject: search.filters.subject.In silico

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Now showing 1 - 4 of 4
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    Identification of Novel Natural Inhibitors Of Proteins Involved In Cancer Cell Stemness
    (Central University of Punjab, 2018) Malik, Rebati; Kumar, Shashank
    Cancer stem cells (CSCs) are a small subpopulation of cells identified in a variety of tumors that are capable of self-renewal, differentiation and have the unique property to evade radiotherapy and chemotherapy. CSCs are a very likely cause of resistance to current cancer treatments, as well as relapse in cancer patients. Compared to differentiated tumor cells, CSCs have some important distinguishing feature that confers chemoresistance in these cells. Different proteins such as Bcl-2 (2O21), CXCR4 (3ODU), CHK1 (4FSZ), MTH1 (5ANV), VEGFR2 (1Y6A) and Carbonic anhydrase II (5SZ2) have been reported to involve in cancer cell stemness. Now day's natural products are popular remedies against various diseases including cancer. These products have been reported for their low/non-toxicity and cost-effectiveness. The phytochemical terpenoids, biggest class of naturally occurring compounds derived from five-carbon isoprene unit. They play an important role in binding to the above signaling proteins which are involved in cancer stem cells. Therefore, we studied receptor-based molecular docking of natural terpenoids against target proteins.
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    Identification of some novel natural inhibitors of proteins in the life cycle of the malarial parasite
    (Central University of Punjab, 2018) Kumari, Priyanka; Kumar,Shashank
    Antimalarial phytoconstituents were identified and analysed.We studied receptor based molecular docking of protein drug targets( Plasmepsin 2 (1lf2),HSP90 (3k60), PfATPase ( 1u5n), Human orotidine 5 - decarboxylase domain (2v30), and Plasmodium orotidine 5- decarboxylase domain (3n3m) against the natural phytochemical .The dock score were in range of -6.1 to -10.7 for antimalarial targets respectively. Some ligands showed better dock score than standard inhibitors of the respected proteins from the range (-6.9 to -10.7).
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    Identification of natural inhibitors of proteins involved in the pathology of Parkinson's disease
    (Central University of Punjab, 2018) Mahapatra, Prareeta; Kumar, Shashank
    Parkinson's disease (PD) is a progressive neurodegenerative disorder caused due to the lack of dopamine in the brain. Different drug therapies are available for PD showing excellent efficiency, but most of them are cost intensive and with side effects. All these issues have brought natural products in attention. The present study was designed to identify the potent anti-Parkinson phytochemicals. Proteins that are involved in Parkinson's disease were targeted. In the present study, methylated flavonoids were selected for studies including molecular docking against protein involved in Parkinson's disease such as Murine Keap 1 (5CGJ), brain permeable Polo-like kinase (4I5P), Methionyl tRNA synthetase(1PFU) and Roco-4- kinase( 4F0F).To predict the drug-likeness property of the phytochemicals, Lipinski's rules of five, Caco-2, CMC-like rule and MDCK value were used. By prediction of ADME, drug-likeness properties and toxicity properties of the phytochemicals it can be stated that most of the phytochemicals have the potential to cross the Blood Brain Barrier and have good ROS quenching potential also.
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    Identification of Curcuma longa phytochemicals as a novel inhibitor of proteins involved in Allergic Rhinitis
    (Central University of Punjab, 2018) Das, Swagata; Kumar, Shashank
    Histamine and other chemical mediators play crucial role in the disease development condition of allergic rhinitis. Allergic rhinitis is a mild or severe allergic condition due to the interaction of allergens with the IgE antibodies leading to release of chemical mediators like histamine, leukotrienes, prostaglandins etc. Various drug therapies have been elucidated based on the target proteins or enzymes involved. Certain specific proteins like histamine H1 receptor (3rze), histidine decarboxylase (4e1o), leukotriene C4 synthase (3hkk), 5-lipoxygenase (3o8y) alongwith non specific proteins like adenylate kinase (2c9y), phospholipase C (4qj4) are mainly targeted. Commonly prescribed drugs are antihistamines and leukotriene receptor antagonists, which generally reduces the symptoms occurring due to the release of the chemical mediators. Yet, there are persistent and prevalent conditions whereby the release and accumulation of histamine is misinterpreted as allergy instead of a totally different condition called histamine intolerance resulting in histamine accumulation due to defected or mutated enzymes related in its metabolism. Now days natural products are popular remedies against a number of diseases and allergic rhinitis is no exception. These products have been significantly reported due to the low/non-toxicity and cost effectiveness. Curcuma longa or turmeric is a common medicinal herb with iv enormous medicinal properties including anti-inflammatory properties. Various phytoconstituents of turmeric were identified and considered for receptor-based molecular docking. The target proteins and their interactions with each of phytoconstituent present in turmeric were studied.