Abstract
Molecular Docking and Simulation studies of Farnesyl Trasnferase with the potential inhibitor TheflavinR. Balajee, M. S. Dhana Rajan
Highlights
Molecular modeling methods present useful tools in medicinal and biological research
Molecular modeling study is performed using molecular operating environment (MOE) software to advise among molecules contained in thyme which is better for treatment of the Inflammation, and what is the best synthetic inhibitor (NSAID) including solvatation parameter
For complex 5: Valdecoxib interacts with the amino acids [ARG 121 (A) H-acceptor N6 (NE; NH2); ARG 121 (A) ionic [N6 (NE; NH2), (O3, NH2), and LYS (A) pication] at a distance of 3.13 Å, 3.01 Å, 3.58 Å, and 4.87 Å, respectively, with the existence of electric force PRO this suggests that Valdecoxib can inhibit COX-2 and interfere with [ARG 121 (A) H-acceptor N6 (NE; NH2); ARG 121 (A) ionic [N6 (NE; NH2), (O3, NH2) and LYS 83 (A) pi-cation] (Yamaguchi et al, 2014)
Summary
Molecular modeling methods present useful tools in medicinal and biological research. According to different research studies, natural molecules from thyme essential oil and flavonoids (Apigenine, Luteoline, Thymol, Carvacrol, Naringenine, and Chlorogenique) are extremely recommended to treat inflammation by inhibition responsible enzyme. (Katsukawa et al, 2010) This strategy of inhibiting COX-2 has been utilized by pharmaceutical medications including NSAID. We aim to carry out a comparative study of the COX-2 inhibition between synthetic inhibitors namely (NSAID) and the natural inhibitors (thyme essential oil derivatives). Molecular modeling study is performed using molecular operating environment (MOE) software to advise among molecules contained in thyme (natural inhibitor) which is better for treatment of the Inflammation, and what is the best synthetic inhibitor (NSAID) including solvatation parameter
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