Molecular Modelling of Vitamin B12 and Its Analogues
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For many years, the chemistry of vitamin B12 and its derivatives has been investigated for their inherent eco-friendly and nontoxic nature. This vitamin, also known as cobalamin, is an organic complex that contains a cobalt ion in its structure. Its derivatives are vital bio-inorganic cofactors and possess complex and rich photolytic properties, facilitated by their excited states. Several studies in the field of organic chemistry have effectively applied vitamin B12 as a catalyst in various organic reactions such as 1,4–additions to activated double bonds, alkyl and aryl halide dimerization, dehalogenation, and hydrogenation of double bonds. The story of vitamin B12 analogues has opened doors for exploring other large ring–type structures that can be used for designing drug delivery systems and synthesising smart biological materials. This book compiles and details cutting-edge research in the application of vitamin B12 as an environmentally benign catalyst for several organic reactions. It discusses the recent advances and current understanding of the photolytic properties of vitamin B12 derivatives from the perspective of the density functional theory. The book is of interest for anyone involved in nanotechnology, macromolecular science, cancer, and drug-delivery research.
Table of Contents
2. Structure, Constitution and Properties of Vitamin B12
4. B12 Organometallic Reactivity
5. Coenzyme B12–Dependent Enzymes
6. Recent Trends
8. Vitamin B12–Catalysed Reactions
9. Vitamin B12 Derivatives
10. Theoretical Approach
Penny Poomani Govender is a professor at the Department of Chemical Sciences, University of Johannesburg, South Africa, and currently leads the Molecular Modelling Group of the department. She obtained her PhD in 2013 from the University of the Witwatersrand, South Africa, and to date has extensive experience in academia. Her research focuses on the use of density functional theory (DFT) to investigate topics in areas that present global challenges, such as water and energy. Lately her research is also widening into bioinorganic molecules and investigating the use of smart materials for the aforementioned research domains. Prof. Govender has reviewed many journal articles and proposals for funding for establishments such as L’Oréal-UNESCO for Women in Science, John Wiley Publishers, National Research Foundation in South Africa, Newton Advanced Fellowship, amongst many others.
Francis Opoku is a postdoctoral fellow at the Department of Chemical Sciences, University of Johannesburg, since 2019. He completed his BSc (Hons) in chemistry in 2010 and MPhil in inorganic chemistry in 2014 from the Kwame Nkrumah University of Science and Technology, Kumasi, Ghana. He earned his PhD in chemistry from the University of Johannesburg, in 2019. During his PhD studies, he was awarded the University of Johannesburg Global Excellence and Stature (UJ-GES) fellowship. His research focuses on the design of novel two-dimensional materials and nanomaterials with potential applications in degradation of pollutants in wastewater/water resources, water splitting, sensors/biosensors, optoelectronic device, and photovoltaic cell.
Olaide Olalekan Wahab specializes in physical and computational chemistry and is a lecturer of the subject at the Nigerian Army University, Biu, Nigeria. He obtained his BSc Ed (2011) and MSc (2015) degrees in chemistry from the Obafemi Awolowo University, Ile-Ife, Nigeria. He earned his PhD in chemistry from the University of Johannesburg in 2019.
Ephraim Muriithi Kiarii is an associate member of the Royal Society of Chemistry and is internationally recognized leader in the field of computational chemistry. He earned his BSc in industrial chemistry from the Jomo Kenyatta University of Agriculture and Technology, Kenya, and MSc and PhD in chemistry from the University of Johannesburg. Dr. Kiarii has been awarded research scholarships by DST-NRF, GES, and UJ-URC in South Africa. He is a reviewer for the journals Applied Surface Science (Elsevier B.V.) and Chemistry Select (Wiley-VCH) and has authored several book chapters. He has contributed extensively to the world of theoretical chemistry literature with publications appearing in reputed international journals.