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In Silico Study of N1-Alkyltheobromine as Histamine-H1 Receptor Antagonist

Maywan Hariono and Habibah A. Wahab
School of Pharmaceutical Sciences, Universiti Sains Malaysia, Penang, Malaysia
Abstract—Presently, we elucidate the mechanism of N1- alkyltheobromine derivatives as histamine-H1 antagonist at a molecular level using computational method (in silico). The experiment was set up by docking those N1- alkyltheobromines to the crystal structure of histamine-H1 receptor and the results showed that the ligands occupied the active pocket of histamine-H1 receptor by interacting with various amino acid residues such as Thr112, Tyr431, Ser111, Asp107 and Lys191 via hydrogen bonds as well as electrostatic interaction.

Index Terms—N1-alkylxanthine , histamine, docking

Cite: NMaywan Hariono and Habibah A. Wahab, "In Silico Study of N1-Alkyltheobromine as Histamine-H1 Receptor Antagonist," International Journal of Life Sciences Biotechnology and Pharma Research, Vol. 4, No. 2, pp. 108-112, April 2015.
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