基于分子对接技术的萘酶促反应速率影响因素

Influencing factors of naphthalene enzymatic reaction rate through molecular docking

本文引入16种取代基团对顺-萘二氢二醇分子进行修饰,并将顺-萘二氢二醇分子及其修饰后的衍生物与萘代谢关键酶顺-萘二氢二醇脱氢酶进行分子对接,以考察萘酶促反应速率的影响因素.分子对接表明,顺-萘二氢二醇分子基团的疏水性、电负性和体积是影响顺-萘二氢二醇和顺-萘二氢二醇脱氢酶之间亲和力的主要因素;此外,对接构象显示,顺-萘二氢二醇脱氢酶的氨基酸残基与顺-萘二氢二醇分子及其衍生物之间的疏水作用、氢键和空间位阻效应也是影响顺-萘二氢二醇和顺-萘二氢二醇脱氢酶之间亲和力的主要因素,上述因素均可影响萘降解关键步骤的酶促反应速率.

Cis^-1,2-dihydroxy^-1,2-dihydronaphthalene was modified by replacing-OH with 16 substituent groups,and both cis-1,2-dihydroxy-1,2-dihydronaphthalene and its derivatives were docked with cis-1, 2-dihydroxy-1, 2-dihydronaphthalene dehydrogenase, the key enzyme in naphthalene metabolism to investigate influencing factors of naphthalene enzymatic reaction rate. The resulted information indicated that hydrophobicity,electronegativity and volume of substituent groups were main factors affecting the affinity between cis-1,2-dihydroxy-1,2-dihydronaphthalene and cis-1,2-dihydroxy-1,2-dihydronaphthalene dehydrogenase based on scoring functions of the molecular docking. Additionally, it was found that the affinity was also dependent on the hydrophobic interaction,hydrogen bond and steric hindrance effect between the amino acid residues of cis-1,2-dihydroxy-1,2-dihydronaphthalene dehydrogenase and cis-1,2-dihydroxy-1,2-dihydronaphthalene as well as its derivatives,and these factors could influence the enzymatic reaction rate of naphthalene metabolism.