COMPUTATIONAL CALCULATION OF MOLECULAR PROPERTIES, BIOACTIVITY SCORE, TOXICITY, AND MOLECULAR DOCKING STUDIES OF PIPLARTAIN ANALOGUES AS ESTORGEN RECEPTOR α INHIBITORS

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MARYAM ABDULAZIZ ALSABT
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Today, various successes have been realized in cancer therapy where molecules are used to interfere with biological pathways and stop the spread of cancer. However, cancer treatment is still a challenge and proposals are being made to come up with agents that have superior activity and efficacy through modulation of multiple targets. Piperlongumine (PL), also known as piplartine, is a small alkaloid molecule that has several pharmacological properties including anticancer action. The purpose of this thesis was to evaluate molecular properties and bioactivity scores of piplartine analogues as potential estrogen receptor α inhibitors. A total of 5 piplartine derivative compounds were assessed for their physicochemical properties and their pharmacological activities predicted. In-Silico (Molecular Modelling) study was conducted to predict the molecular properties, bioactivity prediction and structural analysis of the designed compounds by calculating the molecular lipophilicity potential (MLP), topographical polar surface area (TPSA), LogP values, predicted solubility and molecular weight. Synthesis and characterization of these compounds were synthesized as assessed according to Orisis assessment. The four analogs of piplartine had a lactam ring substituted with five membered heterocyclic scaffolds. Was accomplished to study the effect of increasing hydrogen bond accepting pharmacophore in biological and molecular properties of the lead compound. Among these compounds, compound 5 was the most likely to have suitable drug-like properties. It had a logP of 3.37, TPSA of 66.3, volume of 304.17 A3, molecular weight of 338.36, nON of 6, nOHNH of 0, nrotb of 5, and nViolation of 0. Compound 5 would bind the estrogen α-receptor to provide anti-cancer action when introduced into the body. Further research remains necessary to study compound 5, particularly clinical studies in animals and humans.
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