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Agricultural Sciences in China 2004年第2期3卷 101-107页

作者： CHENGui-lin JIAKai-zhi HANLi-hua RENLiang-yu DepartmentofHorticulture HebeiAgriculturalUniversityBaoding071001P.R.China

Ca2+ and calmodulin antagonist [trifluoperazine(TFP),N-(6-aminohexyl-chloro-1-naphthalenesulfonamide (W7)] pretreatments were conducted on two eggplant varieties Nongyouqie andErmingqie, which have different heat resistance. The results showed that under 40C(day/night), Ca2+ immersion pretreatment enabled the eggplant seedlings to keep relatively higheractivities of superoxide dismutase(SOD) and peroxidase(POD), reduced the production rate ofsuperoxide anion O2_ and the content of malondialdehyde(MDA), alleviated the damage of reducedglutathione(GSH) and the accumulation of proline (Pro), whereas calmodulin antagonist TFP andW7 immersion pretreatments could lead to more rapid loss of SOD and POD activities, increasethe contents of MDA, Pro and production rate of O2_, aggravate the damage of GSH. Under the samestress condition, heat-resistant variety Nongyouqie was less injured compared to the heat-sensitive variety Erminqie. These data indicated that Ca2+-CaM signal transduction systemmight regulate the heat resistance of eggplant seedlings by controlling the activity of someantioxidant enzymes and the contents of antioxidant substance.

关键词： Eggplant Ca2+ W7 and TFP High temperature stress Antioxidatant systems

Discovery of Novel Acetaldehyde Dehydrogenase 1A1(ALDH1A1) Inhibitors by Utilizing 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation

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Chinese Journal of Structural Chemistry 2021年第5期40卷 549-564,527页

作者： GUO Hong-Mei FU Le LI Guang-Ping SHU Mao lin zhi-hua School of Pharmacy and Bioengineering Chongqing University of TechnologyChongqing 400054China

Acetaldehyde dehydrogenase 1A1 is a hopeful therapeutic target to ovarian cancer. In this present work, 3D-QSAR, molecular docking and molecular dynamics(MD) simulations were implemented on a series of quinoline-based ALDH1A1 inhibitors to investigate novel acetaldehyde dehydrogenase 1A1 inhibitors as anticancer adjuvant drugs for ovarian cancer. Two reliable CoMFA(Q^(2) = 0.583, R^(2) = 0.967) and CoMSIA(Q^(2) = 0.640, R^(2) = 0.977) models of ALDH1A1 inhibitors were established. Novel ALDH1A1 inhibitors were predicted by the 3D-QSAR models. Molecular docking reveals important residues for protein-compound interactions, and the results revealed ALDH1A1 inhibitors had stronger electrostatic interaction and binding affinity with key residues of protein, such as Phe171, Val174 and Cys303. Molecular dynamics simulations further verified the results of molecular docking. The above information provided significant guidance for the design of novel ALDH1A1 inhibitors.

关键词： 3D-QSAR molecular docking molecular dynamics simulation ALDH1A1 inhibitors

3D-QSAR and Surflex Docking Studies of a Series of Alkaline Phosphatase Inhibitors

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Chinese Journal of Structural Chemistry 2019年第1期38卷 7-16,1页

作者： SHU Mao WU Tao WANG Bi-Wu LI Jing XU Chun-Mei lin zhi-hua School of Pharmacy and Bioengineering Chongqing University of Technology

Alkaline phosphatases(APs) include the placental AP(PLAP), germ cell AP(GCAP), intestinal AP(IAP) and tissue nonspecific AP(TNAP). Over expression of TNAP in smooth muscle cells of kidney and vessels provokes the progress of such serious diseases as end-stage renal disease, idiopathic infantile arterial calcification, ankylosis, osteoarthritis and diabetes. In order to design and optimize the potent TNAP inhibitors, comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA) were used to analyze 3D structure-activity relationships(3D-QSAR) of TNAP inhibitors. The 3D-QSAR model(CoMFA with q^2 = 0.521, r^2 = 0.930; CoMSIA with q^2 = 0.529, r^2 = 0.933) had a good predictability. Surflex-dock was used to reveal the binding mode between the inhibitors and TNAP protein. CoMFA, CoMSIA and docking results provide guidance for the discovery of TNAP inhibitors. Finally, eight new compounds as potential TNAP inhibitors were designed.

关键词： 3D-QSAR surflex-dock alkaline phosphatase inhibitors

Discovery of Benzimidazole Derivatives as Novel Aldosterone Synthase Inhibitors:QSAR,Docking Studies,and Molecular Dynamics Simulation

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Chinese Journal of Structural Chemistry 2022年第3期41卷 193-210,I0012页

作者： GUO Hong-Mei YU Na FU Le LI Guang-Ping SHU Mao lin zhi-hua School of Pharmacy and Bioengineering Chongqing University of TechnologyChongqing 400054China Key Laboratory of Screening and Activity Evaluation of Targeted Drugs Chongqing 400054China

Aldosterone synthase inhibitors can lessen the production of aldosterone in organisms,which effec-tively affecting the treatment of hypertension.A series of computational approaches like QSAR,docking,DFT and molecular dynamics simulation are applied on 40 benzimidazole derivatives of aldosterone synthase(CYP11B2)*** parameters:Q^(2)=0.877,R^(2)=0.983(CoMFA)and Q^(2)=0.848,R^(2)=0.994(CoMSIA)indicate on good predictive power of both models and DFT’s result illustrates the stability of both ***,Y-randomization test is also performed to ensure the robustness of the obtained 3D-QSAR *** studies show inhibitors rely onπ-πinteraction with residues,such as Phe130,Ala313 and *** dynamics simulation results further confirm that the hydrophobic interaction with proteins enhances the inhibitor’s inhibitory *** on QSAR studies and molecular docking,we designed novel compounds with enhanced activity against aldosterone ***,the newly designed compounds are analyzed for their ADMET proper-ties and drug likeness and the results show that they all have excellent bioavailability.

关键词： hypertension,3D-QSAR,molecular docking,molecular dynamics simulation,CYP11B2 inhibitors

Docking and 3D-QSAR Studies on the Imidazo[1,5-c]pyrimidine Derivative as EED Inhibitors

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Chinese Journal of Structural Chemistry 2021年第6期40卷 689-702,683页

作者： CHEN Xiao-Zhong LI Guang-Ping SHEN Yan HU Yong WANG Juan WANG Yuan-Qiang lin zhi-hua Department of Pharmacy and Bioengineering Chongqing University of TechnologyChongqing 400054China

Embryonic ectoderm development(EED)has become a novel target for cancer *** this study,a series of EED inhibitors was subjected to a three-dimensional quantitative structure-activity relationship(3D-QSAR)and molecular ***,this is the first of such 3D-QSAR studies in a series of EED inhibitors displaying anti-cancer pharmacological *** CoMFA(q^(2)=0.792,r^(2)=0.994,r^(2)pred=0.74)and CoMSIA(q^(2)=0.873,r2=0.994,r^(2)pred=0.81)models demonstrated good robustness and predictive ***,molecular docking suggested that cation-π,π-π stacking and hydrogen bonding interactions were the main factors affecting the activity of these *** new small molecules were designed based on the CoMFA and CoMSIA contour *** molecules were then submitted to further ADME studies,in which the ADME properties of the five designed molecules were found to be within a reasonable *** view of the corresponding findings,this study may provide theoretical guidance for the rational design of novel EED inhibitors.

关键词： embryonic ectoderm development CoMFA CoMSIA molecular docking

Discovery of 4-Thiazol-N-(pyridin-2-yl)pyrimidin-2-amine as Novel Cyclin-dependent Kinases 4 and 6 Dual Inhibitors via 3D-QSAR and Molecular Simulation

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Chinese Journal of Structural Chemistry 2022年第3期41卷 108-124,I0010页

作者： FU Le ZHAO Li-Nan GUO Hong-Mei YU Na QUAN Wen-Xuan CHEN Yi SHU Mao WANG Rui lin zhi-hua School of Pharmacy and Bioengineering Chongqing University of TechnologyChongqing 400054China Qianjiang Central Hospital of Chongqing Chongqing 409099China

Cyclin D dependent kinases 4/6 regulate the entry of cells into S phase and are effective target for the discovery of anticancer *** this article,3D-QSAR modeling including comparative molecular field analy-sis(CoMFA)and comparative molecular similarity indices analysis fields(CoMSIA)was implemented on 52 dual CDK4/6 *** a result,we obtained a pretty good 3D-QSAR model,which is CoMFACDK4 with q2 to be 0.543 and r^(2) to be 0.967;CoMSIACDK4 with q2 being 0.518 and r^(2) being 0.937;CoMFACDK6 with q2 to be 0.624 and r^(2) to be 0.984;CoMSIACDK6 with q2 being 0.584 and r^(2) being *** docking confirmed the important residues for *** dynamics simulation further confirmed binding affinity with key residues of protein,such as Lys22,Lys35,Val96 for CDK4 and Lys43,His100,Val101 for CDK6 at the active *** these results offered new directions to explore new inhibitors of CDK4/***,we designed 10 novel compounds with promising expected activity and ADME/T properties,and provided referable synthetic routes.

关键词： cyclin-dependent kinases 4 and 6 dual inhibitors 3D-QSAR drug design molecular simulation

东北亚区域经济合作新态势:俄韩经济合作及其影响

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东北亚论坛 2008年第4期17卷 8-14页

作者：林治华大连大学经济管理学院辽宁大连116622

近年来,东北亚区域经济合作取得了较大进展,在关于合作的发展前景和模式方面,各国学者进行了积极的探索。尽管东北亚区域经济合作面临着诸多障碍:各国间政治关系复杂,社会差异巨大等,然而,在近年来的合作实践中,双边或三边合作在清除障... 详细信息

近年来,东北亚区域经济合作取得了较大进展,在关于合作的发展前景和模式方面,各国学者进行了积极的探索。尽管东北亚区域经济合作面临着诸多障碍:各国间政治关系复杂,社会差异巨大等,然而,在近年来的合作实践中,双边或三边合作在清除障碍、提高区域合作方面却取得明显的效果,形成东北亚区域经济合作发展的新态势。在双边合作中,俄韩经济合作具有一定的代表性,实效鲜明,对其进行探讨,深入研究新形势下东北亚区域经济合作的发展模式不无裨益。

关键词：东北亚区域经济合作双边经济合作多边合作资源开发能源合作

Discovery of Potential SARS-CoV-2M Protease Inhibitors by Virtual Screening,Molecular Dynamics,and Binding Free Energy Analyses

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Chinese Journal of Structural Chemistry 2021年第4期40卷 431-442,405页

作者： HE Qing-Xiu LI Guang-Ping GUO Hai-Qiong WANG Yu-Xuan CHU Han HU Yong SHEN Yan lin zhi-hua WANG Yuan-Qiang School of Pharmacy and Bioengineering Chongqing University of TechnologyChongqing 400054China Chongqing the Seventh People’s Hospital Chongqing 400054China

The severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)gained tremendous attention due to its high infectivity and *** 3-chymotrypsin-like hydrolase protease(Mpro)of SARS-CoV-2 has been proven to be an important target for anti-SARS-CoV-2 *** better identify the drugs with potential in treating coronavirus disease 2019(COVID-19)caused by SARS-CoV-2 and according to the crystal structure of Mpro,we conducted a virtual screening of FDA-approved drugs and chemical agents that have entered clinical *** a result,9 drug candidates with therapeutic potential for the treatment of COVID-19 and with good docking scores were identified to target ***,molecular dynamics(MD)simulation was performed to explore the dynamic interactions between the predicted drugs and *** binding mode during MD simulation showed that hydrogen bonding and hydrophobic interactions played an important role in the binding *** on the binding free energy calculated by using MM/PBSA,Lopiravir,an inhibitor of human immunodeficiency virus(HIV)protease,is under investigation for the treatment of COVID-19 in combination with ritionavir,and it might inhibit Mpro ***,Ombitasvir,an inhibitor for non-structural protein 5 A of hepatitis C virus(HCV),has good inhibitory potency for *** is notable that the GS-6620 has a binding free energy,with respect to binding Mpro,comparable to that of *** study suggests that ombitasvir and lopinavir are good drug candidates for the treatment of COVID-19,and that GS-6620 has good anti-SARS-CoV-2 activity.

关键词： severe acute respiratory syndrome coronavirus 2(SARS-CoV-2) virtual screening molecular docking molecular dynamics(MD)simulation binding free energy

Study on Cloud Change Trend in Southern China under the Influence of Climate Warming

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Meteorological and Environmental Research 2012年第6期3卷 1-4页

作者： lin Ran LIU Lu-yang LIU Yang lin zhi-hua WU Guo-bin WU Guo-liang WU Guo-lin Beijing Institute of Technology Beijing 100081China North China Institute of Computing Technology Beijing 100083China Beijing L.D.Decoration Engineering Co. Ltd.Beijing 100083China Jiangxi Gas Compressor Company Limited Ganzhou 341000China 5.Jiangxi Howard Group Ganzhou 341000China Ganzhou Meteorological Bureau in Jiangxi Province Ganzhou 341000China

[ Objective] The research aimed to study influences of the climate warming on cloudage and cloud-like structure in southern China. [ Method] Annual average temperature, total cloudage and low cloudage in Gan County, Nankang, Shangyou and Xinfeng of southern Jiangxi from 2004 to 2011 were selected. Influences of the annual average temperature change on annual average total cloudage, annual average low cloudage and cloud-like structure in southern Jiangxi were analyzed. [ Result] Climate warming was affecting cloudage and cloud-like structure in southern China. When annual average temperature rose, annual average total cloudage and low cloudage both presented decrease trends. When annual av- erage temperature declined, annual average total cloudage and low cloudage both presented rise trends. When annual average temperature was equal to that in prior year at low point, annual average total cloudage and low cloudage increased. Annual average low cloudage was different in mountain area and basin. Influences of the annual average temperature on annual average total cloudage and low cloudage in basin at the low alti- tude presented slow fluctuation form, and had severe influence on that in mountain area at the high altitude. Rise of the annual average temperature had larger influence on high cloudage, while decline of the annual average temperature had larger influence on annual average low cloudage. Under different weather situations, formation and disappearance change of the low cloud had different manifestation forms. [ Conclusion] The research provided scientific basis for studying changes of the cloudage and cloud-like structure in southern China as climate warming.

关键词： Annual average temperature Annual average total cloudage Annual average low cloudage Cloud-like structure Climate characteristic China

HPV16 E7抗原CTL表位拟肽设计及活性评价

维普期刊数据库评论

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生物化学与生物物理进展 2015年第12期42卷 1119-1127页

作者：王娟舒茂林勇胡勇韩英子林治华重庆理工大学药学与生物工程学院重庆400054 重庆大学生物工程学院生物材料与仿生工程中心“生物流变科学与技术”教育部重点实验室重庆400044 重庆理工大学化学化工学院重庆400054 重庆大学化学化工学院重庆400044

人乳头瘤病毒(human papillomavirus,HPV)早期基因E7是致癌的关键基因,其表达在宫颈癌细胞癌变进程及维持癌细胞恶性表型方面发挥重要作用,已成为宫颈癌治疗的理想靶标.目前,基于HPV16 E7抗原细胞毒性T淋巴细胞(cytotoxic lymphocyte,C... 详细信息

人乳头瘤病毒(human papillomavirus,HPV)早期基因E7是致癌的关键基因,其表达在宫颈癌细胞癌变进程及维持癌细胞恶性表型方面发挥重要作用,已成为宫颈癌治疗的理想靶标.目前,基于HPV16 E7抗原细胞毒性T淋巴细胞(cytotoxic lymphocyte,CTL)表位设计多肽疫苗是抗宫颈癌治疗发展的重要方向,但天然CTL表位肽普遍存在体内半衰期短、激发CTL反应效果不佳等缺点.因此,本研究基于前期HPV16 E7抗原CTL表位鉴定的基础,结合多肽酶解实验结果,进行分子动力学模拟及结合自由能计算,初步筛选了3条表位模拟肽.人工合成相关待测表位肽,并利用T2细胞株测定各肽与HLA-A2分子的结合力.研究结果表明,3条表位模拟肽体外抗酶解能力较天然HPV16 E7抗原CTL表位肽均有提高,以(d)RAHYNIVTF表位模拟肽的效果最为明显.此外,(d)RAHYNIVTF表位模拟肽与HLA-A2分子的结合力也有所提高(荧光系数为2.06).以上结果表明,基于HPV16 E7抗原CTL表位模拟肽进行结构修饰有望为宫颈癌治疗性疫苗的设计奠定基础.

关键词：人乳头瘤病毒 CTL表位结构修饰