Debromolaurinterol Case Study

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Statement of the Problem Generally, this study aimed to create a molecular model of debromolaurinterol isolated from sea hare, A. kurodai using MOPAC software. Specifically, it aimed to answer the following questions: 1. What is the Z-matrix that best describes the spatial orientation of atoms in the molecule? 2. What are the MOPAC input data that will serve as the initial guess for calculation and optimization? 3. What are the optimized bond lengths, bond angles and dihedral angles of the atoms in the molecule? 4. What are the heat of formation, ionization potential, electronic energy and core-core repulsion? 5. What are the interatomic distances of atoms within the molecule? 6. What are the MOPAC generated visual models of the molecule?…show more content…
The biosynthetic chemist in designing chemical reactions for the synthesis of the debromolaurinterol’s derivatives and its effects on the reactivity of the molecule. The calculations generated through MOPAC calculations that best describes the physical, chemical as well as biological properties of debromolaurinterol will serve as baseline information for the synthesis of other molecules. 2. The pharmaceutical industries for the discovery and development of drugs. Since Tsukamoto et al. had already established the cytotoxicity and anti-bacterial property of debromolaurinterol, the molecule’s pharmaceutical potential can be tested further in a more rational approach by molecular modeling rather than doing it through traditional methods of drug design which were laborious and expensive. The initial information from MOPAC calculations can serve as baseline for further drug design and development. 3. The chemistry learners and chemistry instructors for a better view and understanding of debromolaurinterol. The specific bond lengths, bond angles and dihedral angles between atoms provides a clear visualization in a three dimensional structure of the molecule. Moreover, the calculated chemical parameters can help the learners and instructors to fully understand the properties of

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