dft探究红曲色素的光化学特性以及降胆固醇活性物理化学专业论文.docxVIP

够竞争性抑制HMG-CoA还原酶的催化活性。但是，Y5、Y7的羟基酸形式与HMG—CoA还原 够竞争性抑制HMG-CoA还原酶的催化活性。但是，Y5、Y7的羟基酸形式与HMG—CoA还原 酶的连接模式仍需要进一步的计算。我们推测得到的HMG-CoA还原酶的抑制机理，可能 帮助提高Y5和Y7的降胆固醇活性，发现一类新的能够有效降胆固醇且无副作用的药物。 关键词：醇溶性红曲色素，红曲色素氨基酸衍生物，光化学特性，降胆固醇机理 万方数据 IV 万方数据 ABSTRACTMonascus ABSTRACT Monascus pigments are the secondary metabolites of monascus，more than 50 monascus pigments have been found and identified up to now．There six major well—known original water-insoluble polyketide monascus pigments，including two red pigments(R5，R7)，two orange pigments(05，07)and two yellow pigments(v5，V7)．As kind of natural food colorant，monascus pigments have been widely used in the coloration of food，such processed meats，tomato ketchup and beverage and on．Monascus pigments also have many good biological activities，and adverse effect has been reported，which make them kind of potential food supplements and drugs．However,the water-insolubility and the weak photostability have largely restricted their application span in food and pharmaceutical industries· Meanwhile，the photobleaching mechanism of the six original monascus pigments is still unclear yet．It has been reported that their fading Was photochemical process．Their saturated side chains(CsHII，C7H15)do not belong to the chromophore(conjugated兀bonds)，SO they are i11relative with the fading of monascus pigments．We optimized the molecular geometries of R5，05，Y5 and their relevant molecules which possess the same side chains(CsHn)with DFT at B3LYP／6—3 1 l+G(d，p)level．Also，we calculated their UV．vis absorption spectra,and optimized the first singlet excited states(S 1)of some relevant m01．ecules with TDDFT at the same level．On the basis of the calculated data，we speculated the possible photobleaching mechanism of the six original monascus pigments．It is the break of the conjugated 7【bonds which has induced their decoloration，the photodissociation of these pigments involves three steps， excitation of the large conjugated兀system，water addition reaction and Norrish type I ph