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General Information
Editor-in-chief
Prof. Adrian Olaru
University Politehnica of Bucharest, Romania
I'm happy to take on the position of editor in chief of IJMO. It's a journal that shows promise of becoming a recognized journal in the area of modelling and optimization. I'll work together with the editors to help it progress.
IJMO 2015 Vol.5(2): 98-103 ISSN: 2010-3697
DOI: 10.7763/IJMO.2015.V5.443

Pharmacophore Modeling of N1-alkyltheobromine as Histamine-H1 Receptor Antagonist

Maywan Hariono and Habibah A. Wahab
Abstract—Previous studies worked on the evaluation a few alkylxanthine derivatives synthesized from theobromine, exhibiting micromolar activities of the compounds against histamine in vitro. The structure-activity relationships study showed that the elongation of alkyl group at N1 of xanthine ring increased the tracheospasmolytic activity. This result opened the opportunity for alkylxanthine to be developed as antihistamine. Presently, we elucidate the mechanism of N1-alkylxanthine derivatives as antihistamine at a molecular level using pharmacophore modeling. The pharmacophore model was generated from a series of Histamine-H1 antagonists employing hydrogen bond acceptor (HBA), hydrogen bond donor (HBD) and two hydrophobic features and used as a search queries to map the N1-alkylxanthine derivatives as Histamine-H1 antagonist. The results showed that all the designed ligands can adopt the pharmacophore features model providing the insight understanding about the opportunities of the N1-alkylxanthine as Histamine-H1 antagonists.

Index Terms—Histamine, N1-alkylxanthine, pharmacophore, antagonist.

Maywan Hariono is with Universiti Sains Malaysia, Malaysia (e-mail:maywan_har@yahoo.com, mh11_pha081@student.usm.my).

[PDF]

Cite: Maywan Hariono and Habibah A. Wahab, "Pharmacophore Modeling of N1-alkyltheobromine as Histamine-H1 Receptor Antagonist," International Journal of Modeling and Optimization vol. 5, no. 2, pp. 98-103, 2015.

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