Quantum chemical studies of biphenyl : type neolignans from magnolia officinalis using density functional theory
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| Format: | Bachelor thesis |
| Language: | English |
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Universiti Teknologi Malaysia
2025
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| Online Access: | https://utmik.utm.my/handle/123456789/39737 |
| Abstract | Abstract here |
| _version_ | 1854975107707961344 |
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| author | Siti Hajar Sahidi |
| author2 | Hasmerya Maarof, supervisor |
| author_facet | Hasmerya Maarof, supervisor Siti Hajar Sahidi |
| author_sort | Siti Hajar Sahidi |
| description | Not available |
| format | Bachelor thesis |
| id | utm-123456789-39737 |
| institution | Universiti Teknologi Malaysia |
| language | English |
| publishDate | 2025 |
| publisher | Universiti Teknologi Malaysia |
| record_format | dspace |
| record_pdf | Abstract |
| spelling | utm-123456789-397372025-08-21T11:17:40Z Quantum chemical studies of biphenyl : type neolignans from magnolia officinalis using density functional theory Siti Hajar Sahidi Hasmerya Maarof, supervisor Science Not available The purpose of this study is to investigate anticancer activity of biphenyl-type neolignan from Magnolia officinalis through density functional theory (DFT). The new biphenyl-type neolignan such as 1'-allyl-4,4'-dihydroxy-[3,3'-biphenyl]-1-carboxylic acid (compound 1), (E)-4,2'-dihydroxy-1'-propenyl-[3,5'-biphenyl]-1-carbaldehyde (compound 2) and (E)-1-(3-hydroxy-propenyl)-1'-allyl-[3,5'-biphenyl]-2',4-diol (compound 3) have been focusing on this study. The parameter of Becke-3-Lee-Yang-Parr (B3LYP) with 6-31G basis have been used for energy optimization and frontier molecular orbital involving highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). From these calculations including bond length, dihedral angle and energy gap have been studied to correlate it with anticancer properties and compared with cytotoxicity based on experimental study. Furthermore, chemical reactivity descriptor for electronegativity (?), chemical potential (µ), chemical hardness (?) chemical softness (S) and electrophilicity index (?) also been calculated. Nuclear magnetic resonance of the three compounds were investigated by using 6-311G basis sets and compared with the previous experimental results. In this study, compound 2 show higher anti-cancer potential than of compound 1 and compound 3 in regards of HOMO and LUMO band gap in correlation to the experimental IC50 value. zulraizam UTM 59 p. Thesis (Bachelor of Science with Honours (Industrial Chemistry)) - Universiti Teknologi Malaysia, 2021 2025-03-05T04:50:24Z 2025-03-05T04:50:24Z 2021 Bachelor thesis https://utmik.utm.my/handle/123456789/39737 vital:156043 valet-20240221-113224 ENG Closed Access UTM Complete Unpublished Completion application/pdf Universiti Teknologi Malaysia |
| spellingShingle | Science Siti Hajar Sahidi Quantum chemical studies of biphenyl : type neolignans from magnolia officinalis using density functional theory |
| thesis_level | Other |
| title | Quantum chemical studies of biphenyl : type neolignans from magnolia officinalis using density functional theory |
| title_full | Quantum chemical studies of biphenyl : type neolignans from magnolia officinalis using density functional theory |
| title_fullStr | Quantum chemical studies of biphenyl : type neolignans from magnolia officinalis using density functional theory |
| title_full_unstemmed | Quantum chemical studies of biphenyl : type neolignans from magnolia officinalis using density functional theory |
| title_short | Quantum chemical studies of biphenyl : type neolignans from magnolia officinalis using density functional theory |
| title_sort | quantum chemical studies of biphenyl type neolignans from magnolia officinalis using density functional theory |
| topic | Science |
| url | https://utmik.utm.my/handle/123456789/39737 |
| work_keys_str_mv | AT sitihajarsahidi quantumchemicalstudiesofbiphenyltypeneolignansfrommagnoliaofficinalisusingdensityfunctionaltheory |