9 Identification of potential histone deacetylase inhibitory biflavonoids from Garcinia kola (Guttiferae) using in silico protein-ligand interaction
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Abstract
Overactivity of histone deacetylases (HDACs) is the underlying cause of some cancers, thus, inhibiting their overactivities is a rational treatment option. However, endeavors to employ current anti-HDACs agents in cancer treatment have yielded limited success. Consequently, there is need to explore anti-HDACs natural products, especially from plants sources, because of the intimate relationship plant products and drug discovery have enjoyed over the centuries. To identify possible HDACs inhibitors, Garcinia kola (Guttiferae) seed-derived compounds were screened in silico for HDAC-inhibitory tendencies because of their reported anticancer potentials. Fifteen G. kola-derived compounds and givinostat were docked with five selected HDACs using AutodockVina, while the binding interactions of the compounds with high binding affinities for the fiveHDACs were viewed with Discovery Studio Visualizer BIOVIA, 2016. Results indicated that four of the compounds studied, including amentoflavone, Garcinia biflavonoid 1, Garcinia biflavonoid 2 and kolaflavanone have higher binding propensity for all the five HDACs relative to givinostat, the standard HDAC inhibitor. This study indicated that inhibition of HDAC might be another key mechanism accountable for the bioactivities of G. kola and its intrinsic compounds. The results from this study implied that the compounds could be further investigated as drugable HDAC inhibitors with potential pharmacological applications in the treatment of cancers.
Abstract
Overactivity of histone deacetylases (HDACs) is the underlying cause of some cancers, thus, inhibiting their overactivities is a rational treatment option. However, endeavors to employ current anti-HDACs agents in cancer treatment have yielded limited success. Consequently, there is need to explore anti-HDACs natural products, especially from plants sources, because of the intimate relationship plant products and drug discovery have enjoyed over the centuries. To identify possible HDACs inhibitors, Garcinia kola (Guttiferae) seed-derived compounds were screened in silico for HDAC-inhibitory tendencies because of their reported anticancer potentials. Fifteen G. kola-derived compounds and givinostat were docked with five selected HDACs using AutodockVina, while the binding interactions of the compounds with high binding affinities for the fiveHDACs were viewed with Discovery Studio Visualizer BIOVIA, 2016. Results indicated that four of the compounds studied, including amentoflavone, Garcinia biflavonoid 1, Garcinia biflavonoid 2 and kolaflavanone have higher binding propensity for all the five HDACs relative to givinostat, the standard HDAC inhibitor. This study indicated that inhibition of HDAC might be another key mechanism accountable for the bioactivities of G. kola and its intrinsic compounds. The results from this study implied that the compounds could be further investigated as drugable HDAC inhibitors with potential pharmacological applications in the treatment of cancers.
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2020) V
- Contents VII
- List of contributing authors XI
- 1 Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study 1
- 2 Effect of delocalization of nonbonding electron density on the stability of the M–Ccarbene bond in main group metalimidazol- 2-ylidene complexes: a computational and structural database study 21
- 3 Educational components in the supervision of chemistry postgraduate students: experiences and reflections 35
- 4 Chemometric exploratory data analysis for patients with diabetes type 2 and diabetic complications 61
- 5 Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane 79
- 6 Theoretical investigation of the stability, reactivity, and the interaction of methylsubstituted peridinium-based ionic liquids 103
- 7 Chemical computational approaches for optimization of effective surfactants in enhanced oil recovery 119
- 8 Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory 149
- 9 Identification of potential histone deacetylase inhibitory biflavonoids from Garcinia kola (Guttiferae) using in silico protein-ligand interaction 165
- 10 Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study 181
- Index 195
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2020) V
- Contents VII
- List of contributing authors XI
- 1 Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study 1
- 2 Effect of delocalization of nonbonding electron density on the stability of the M–Ccarbene bond in main group metalimidazol- 2-ylidene complexes: a computational and structural database study 21
- 3 Educational components in the supervision of chemistry postgraduate students: experiences and reflections 35
- 4 Chemometric exploratory data analysis for patients with diabetes type 2 and diabetic complications 61
- 5 Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane 79
- 6 Theoretical investigation of the stability, reactivity, and the interaction of methylsubstituted peridinium-based ionic liquids 103
- 7 Chemical computational approaches for optimization of effective surfactants in enhanced oil recovery 119
- 8 Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory 149
- 9 Identification of potential histone deacetylase inhibitory biflavonoids from Garcinia kola (Guttiferae) using in silico protein-ligand interaction 165
- 10 Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study 181
- Index 195
