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Interaction of Magnesium Ion and Acetate Anion in Bulk Water:Toward High-Level Machine Learning Potential

Chinese Journal of Chemical Physics 2025年第1期38卷 95-101,I0056页

作者： Jiaying Gu Jin Xiao Xingyu Wu Xi Zhu Huimin Chen John ZHZhang Tong Zhu Ya Gao Zhixiang Yin School of Mathematics Physics and StatisticsShanghai University of Engineering ScienceShanghai 201620China Shanghai Engineering Research Center of molecular therapeutics&New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China CAS Key Laboratory of Quantitative Engineering Biology Shenzhen Institute of Synthetic BiologyShenzhen Institutes of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China NYU-ECNU Center for Computational Chemistry at NYU Shanghai Shanghai 200062China department of Chemistry New York UniversityNew York 10003USA Collaborative Innovation Center of Extreme Optics Shanxi UniversityTaiyuan 030006China Shanghai Frontiers Science Research Center for Druggability of Cardiovascular Noncoding RNA Shanghai 201620China

Metal ions play crucial roles in various biologi-cal functions,in-cluding maintain-ing homeostasis,regulating mus-cle contraction,and facilitating enzyme ***,accurately simulating the interaction between metal ions and amino acid side chain analogs using high-level wave function theories remains challenging due to the significant computational costs *** this study,deep potential molecular dynamics(DeePMD)simulation was employed to investigate the solvation structure of the Mg^(2+)-Ac^(−)ion pair in aqueous *** address the computational bottleneck associated with expensive quan-tum mechanics(QM)methods,the Deep Kohn-Sham(DeePKS)approach was utilized,which allows us to generate highly accurate self-consistent energy functionals while significantly re-ducing computational *** root mean square error and mean absolute error of energies and atomic forces indicate close agreement between DeePKS predictions and QM strongly constrained and appropriately normed(SCAN)***,the neural network potential(NNP)generated using the SCAN-level dataset predicted by DeePKS exhibits high-er accuracy compared to previous work,which employed a moderate BLYP *** potential of mean force for the Mg^(2+)-Ac−system was further examined,revealing a prefer-ence for monodentate coordination of Mg^(2+)with a~5.8 kcal/mol energy barrier between bidentate and monodentate ***,this work provides a comprehensive,precise,and reliable methodology for investigating metal ions’properties in aqueous solutions.

关键词： molecular dynamics simulation Umbrella sampling Neural network potential Machine learning

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Extracellular vesicles drive tau spreading in Alzheimer's disease

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Neural Regeneration Research 2022年第2期17卷 328-329页

作者： Zhi Ruan department of pharmacology and Experimental therapeutics Boston University School of MedicineBostonMAUSA

Alzheimer's disease(AD) is a progressive and irreversible neurodegenerative disorder that is characterized by memory loss and a decline in activities of daily life. More than 50 million people worldwide are affected by AD, and this number will continue to rise over 100 million within next three decades. Its major pathological features are the extracellular plaque deposits of the β-amyloid peptide and the intracellular flame-shaped neurofibrillary tangle-aggregation of hyperphosphorylated tau-proteins(pTau).

关键词： tau Alzheimer amyloid

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Rosa moschata ameliorates haloperidol-induced Parkinson's disease via reduction of neurodegeneration and oxidative stress

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Asian Pacific Journal of Tropical Biomedicine 2025年第1期15卷 24-33,I0013-I0015页

作者： Badriyah S.Alotaibi Uzma Saleem Maryam Farrukh Zunera Chaudhary Nabia Anwar Ifat Alsharif Abdullah R.Alanzi Tasahil S.Albishi Fatima A.Jaber Wedad Saeed Al-Qahtani Muhammad Ajmal Shah department of Pharmaceutical Sciences College of PharmacyPrincess Nourah bint Abdulrahman UniversityP.O.Box 84428Riyadh 11671Saudi Arabia Punjab University College of Pharmacy University of the PunjabLahore-54000Pakistan department of pharmacology Faculty of Pharmaceutical SciencesGovt.College UniversityFaisalabad-38000Pakistan department of Biology Jamoum University CollegeUmm Al-Qura University-21955 MakkahSaudi Arabia department of Pharmacognosy College of PharmacyKing Saud UniversityRiyadh-11451Saudi Arabia department of Biology College of SciencesUmm Al-Qura UniversityMakkahSaudi Arabia department of Biological Sciences College of ScienceUniversity of JeddahJeddah 21589Saudi Arabia department of Forensic Sciences College of Criminal JusticeNaif Arab University for Security SciencesP.O.Box 6830Riyadh 11452Saudi Arabia department of Pharmacy Hazara UniversityMansehra-21300Pakistan

Objective:To investigate the effect of Rosa moschata(***)extract on haloperidol-induced Parkinson’s disease(PD)in ***:Haloperidol(1 mg/kg)was given to rats intraperitoneally for 3 weeks for induction of *** extract(150,300 and 600 mg/kg)was administered orally for 21 *** neuroprotective role of *** leaf extract in PD was explored by performing neurobehavioral tests and RT-PCR analysis and measuring neurotransmitters and oxidative stress ***:An improvement in motor functions and muscle strength was observed in PD rats treated with *** *** levels of dopamine,serotonin,noradrenaline,superoxide dismutase,catalase,glutathione,and superoxide dismutase were significantly increased(Pmolecular mechanisms.

关键词： Parkinson’s disease Rosa moschata Neurotransmitter,α-Synuclein Haloperidol Neurodegeneration

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PGLYRP1 protein as a novel mediator of cellular dialogue in neuroinflammation

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Neural Regeneration Research 2025年第7期20卷 1993-1994页

作者： Anup Bhusal Won-Ha Lee Kyoungho Suk department of pharmacology School of MedicineKyungpook National UniversityDaeguRepublic of Korea BK21 Plus KNU Biomedical Convergence Program Department of Biomedical ScienceSchool of MedicineKyungpook National UniversityDaeguRepublic of Korea School of Life Sciences BK21 plus KNU Creative BioResearch GroupKyungpook National UniversityDaeguRepublic of Korea Brain Science and Engineering Institute Kyungpook National UniversityDaeguRepublic of Korea

Neuroinflammation has been identified as a crucial element in several neurological disorders. Glial cells play a critical role in directing neuroinflammation, both in deleterious and beneficial ways.

关键词： inflammation considerably

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Synthesis, spectral, optical and anti-inflammatory activity of complexes derived from 2-aminobenzohydrazide with some rare earths

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Journal of Rare Earths 2015年第7期33卷 758-764页

作者： Nasser Mohammed Hosny El Sayed A.El Morsy Yousery E.Sherif Chemistry department Faculty of Science Port-Said University Clinical pharmacology department Faculty of Medicine Mansoura University pharmacology and therapeutics department Qassim College of Medicine Qassim University department of Chemistry Faculty of Science and Arts Taibah University

Three new metal complexes derived from Er（Ⅲ）, Dy（Ⅲ） and Zr（Ⅳ） with 2-aminobenzohydrazide （ABH） were synthesized and characterized by elemental analyses, IR, ^1H-NMR, ES-MS and transmission electron microscopy （TEM）. The morphology and the particle size were determined by TEM. The results showed that the ligand acted as neutral bi-dentate coordinating to the metal ions through the carbonyl oxygen and amidic amino nitrogen. The aromatic amine group remained inert towards coordination. The optical band gap was measured and found to be 3.3, 3.5 and 4.3 eV for Er（Ⅲ）, Dy（Ⅲ） and Zr（Ⅳ）, respectively. The optical band gap values indicated a semi-conducting nature of the investigated complexes. The anti-inflammatory and analgesic activities of the tested compounds were determined and compared with standard meloxicam.

关键词： Er(Ⅲ) Dy(Ⅲ) Zr(Ⅳ) metal complexes optical band gap rare earths

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Fecal marker levels as predictors of need for endoscopic balloon dilation in Crohn's disease patients with anastomotic strictures

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World Journal of Gastroenterology 2017年第35期23卷 6482-6490页

作者： Susana Lopes Patrícia Andrade Eduardo Rodrigues-Pinto Joana Afonso Guilherme Macedo Fernando Magro Gastroenterology department Faculty of MedicineHospital de Sao Joao department of pharmacology and therapeutics University of Porto

AIM To evaluate the accuracy and best cut-off value of fecal calprotectin(FC) and fecal lactoferrin(FL) to predict disease recurrence in asymptomatic patients presenting with anastomotic strictures. METHODS This was a longitudinal single tertiary center study based on prospectively collected data(recorded in a clinical database created for this purpose) performed between March 2010 and November 2014. Crohn's disease(CD) patients with anastomotic stricture who submitted to postoperative endoscopic evaluation were included. Stools were collected on the day before bowel cleaning for FC and FL. Endoscopic balloon dilation(EBD) was performed if the patient presented an anastomotic stricture not traversed by the colonoscope, regardless of patients' symptoms. Successful dilation was defined as passage of the colonoscope through the dilated stricture into the neotermimal *** recurrence was defined as a modified Rutgeerts score of ≥ i2 b. RESULTS In a total of 178 patients who underwent colonoscopy, 58 presented an anastomotic stricture, 86% were asymptomatic, and 48(54% male; median age of 46.5 years) were successfully dilated. Immediate success rate was 92% and no complications were recorded. FC and FL levels correlated significantly with endoscopic recurrence(P < 0.001) with an optimal cut-off value of 90.85 μg/g(sensitivity of 95.5%, specificity of 69.2%, positive predictive value(PPV) of 72.4%, negative predictive value(NPV) of 94.7% and accuracy of 81%] for FC and of 5.6 μg/g(sensitivity of 77.3%, specificity of 69.2%, PPV of 68%, NPV of 78.4% and accuracy of 72.9%) for *** Fecal markers are good predictors of CD endoscopic recurrence in patients with asymptomatic anastomotic stricture. FC and FL may guide the need for EBD in this context.

关键词： Crohn's disease Anastomotic strictures Endoscopic balloon dilation Fecal markers Po stoperative recurrence

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Screening optimal target populations with symptomatic bradyarrhythmia for pharmacotherapy:a discriminant analysis pilot study

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Journal of Traditional Chinese Medicine 2025年第1期45卷 160-166页

作者： ZHANG Wantong YI Danhui LU Fang YANG Qiaoning SHI Shuai LI Qiuyan WENG Weiliang WANG Xujie ZHU Baochen Institute of clinical pharmacology Xiyuan HospitalChina Academy of Chinese Medical Sciences NMPA Key Laboratory for Clinical Research and Evaluation of Traditional Chinese Medicine National Clinical Research Center for Chinese Medicine Cardiology Xiyuan HospitalChina Academy of Chinese Medical Sciences School of Statistics Renmin University of China department of General Medicine Guanganmen HospitalChina Academy of Chinese Medical Sciences department of Pharmacy Dongzhimen HospitalBeijing University of Chinese Medicine

OBJECTIVE: To screen the target population with symptomatic bradyarrhythmia for pharmacotherapy. METHODS: This study use database from clinical trial that use Yuanjiang decoction(元姜方), a traditional Chinese medicinal prescription. Eligible participants were recruited and treated with Yuanjiang decoction(composed of 6 Chinese herbal medicines), 200 m L twice daily. Cross-contingency analysis, logistic regression analysis, interaction analysis, discriminant analysis and 10-fold cross validation methods were used to establish discriminant model. RESULTS: This study concluded that the clinical treatment of bradyarrhythmia has a clear effect. Low minimum heart rate, high maximum heart rate are risk factors that affect the efficacy. Patients with only one comorbid disease did not significantly affect the efficacy, but patient with two or more diseases of coronary heart disease, hypertension, paroxysmal atrial fibrillation, premature ventricular contraction and premature atrial contraction at the same time did not have a good effect. Using the discriminant analysis method to establish a efficacy prediction model, y = 0.07X1 + 0.16X2-0.65X3-1.12X4-0.71X5-0.75X6-0.91X7(X1 = 24 h mean heart rate, X2 = minimum heart rate, X3 = coronary heart disease, X4 = paroxysmal atrial fibrillation, X5 = premature ventricular contraction, X6= sinus block, X7 = atrioventricular block). CONCLUSION: Our model based on the clinical features of patients with bradyarrhythmia. Should be useful aid for predicting pharmacotherapy response and could screen the optimal pharmacotherapy target.

关键词： bradycardia discriminant analysis drug therapy health services needs and demand medicine, Chinese traditional

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Continuum of glucose and bone metabolism impairment across autonomous cortisol secretion: A cross-sectional study

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World Journal of Diabetes 2025年第3期16卷 134-145页

作者： Min-Min Han Xiao-Ming Cao Zi-Ang Liu Yi Zhang Yun-Feng Liu department of Endocrinology First Hospital of Shanxi Medical UniversityTaiyuan 030000Shanxi ProvinceChina department of Urology First Hospital of Shanxi Medical UniversityTaiyuan 030000Shanxi ProvinceChina department of pharmacology Shanxi Medical UniversityTaiyuan 030000Shanxi ProvinceChina

BACKGROUND Autonomous cortisol secretion(ACS)is linked to a higher prevalence of metabolic abnormalities and an increased risk of major adverse cardiovascular *** To evaluate glucose and bone metabolism in patients with ACS using a continuous glucose monitoring system(CGMS)and dual-energy X-ray absorptiometry(DXA).METHODS Patients diagnosed with ACS,including Cushing syndrome,mild ACS(MACS),and nonfunctional adrenal incidentaloma(NFAI),were recruited for this *** variability and glycemic status were assessed using *** bone mineral content(BMC),bone mineral density(BMD),and bone area(BA)were evaluated using ***-and DXA-derived parameters were compared across the subgroups of *** analysis was performed to examine relationships between varying degrees of cortisol secretion,measured by cortisol after 1 mg overnight dexamethasone suppression test(DST)or 24-hour urine free cortisol(24h UFC),and CGMS-or DXA-derived *** A total of 64 patients with ACS were included in this study:19 with Cushing syndrome,11 with MACS,and 34 with *** variability,time above range(TAR),and time in range(TIR)along with specific areal BMC,BMD,and BA,differed significantly between groups of Cushing syndrome and NFAI.A significant positive correlation was observed between glucose variability or TAR and cortisol after 1 mg overnight DST or 24h *** contrast,TIR,along with regional BMC,BMD,and BA,were negatively correlated with varying degrees of cortisol *** Glucose and bone metabolism impairments are on a continuum alteration from NFAI to MACS and Cushing *** attention should be given to these patients with ACS,especially those with mild hormone *** of glucose variability and glycemic status along with bone condition in regions rich in cancellous bone will provide valuable information.

关键词： Continuous glucose monitoring system Glucose variability Time in range Autonomous cortisol secretion Bone mineral content Bone mineral density Bone area

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Recommendations for the use of the acetaminophen hepatotoxicity model for mechanistic studies and how to avoid common pitfalls

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Acta Pharmaceutica Sinica B 2021年第12期11卷 3740-3755页

作者： Hartmut Jaeschke Olamide B.Adelusi Jephte Y.Akakpo Nga T.Nguyen Giselle Sanchez-Guerrero David S.Umbaugh Wen-Xing Ding Anup Ramachandran department of pharmacology Toxicology&TherapeuticsUniversity of Kansas Medical CenterKansas CityKS 66160USA

Acetaminophen(APAP)is a widely used analgesic and antipyretic drug,which is safe at therapeutic doses but can cause severe liver injury and even liver failure after *** mouse model of APAP hepatotoxicity recapitulates closely the human *** a result,this clinically relevant model is frequently used to study mechanisms of drug-induced liver injury and even more so to test potential therapeutic ***,the complexity of the model requires a thorough understanding of the pathophysiology to obtain valid results and mechanistic information that is translatable to the ***,many studies using this model are flawed,which jeopardizes the scientific and clinical *** purpose of this review is to provide a framework of the model where mechanistically sound and clinically relevant data can be *** discussion provides insight into the injury mechanisms and how to study it including the critical roles of drug metabolism,mitochondrial dysfunction,necrotic cell death,autophagy and the sterile inflammatory *** addition,the most frequently made mistakes when using this model are ***,considering these recommendations when studying APAP hepatotoxicity will facilitate the discovery of more clinically relevant interventions.

关键词： Acetaminophen hepatotoxicity Drug metabolism Mitochondria Apoptosis Ferroptosis Autophagy NRF2 Innate immunity

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A shape shifting organelle: unusual mitochondrial phenotype determined with three-dimensional electron microscopy reconstruction

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Neural Regeneration Research 2016年第6期11卷 900-901页

作者： Eugenia Trushina department of Neurology Mayo Clinic department of molecular pharmacology and Experimental therapeutics Mayo Clinic

Mitochondria,the powerhouses of the cell,are dynamic organelles that constantly move and change their size and morphology to meet energetic demands of the cell（Wai and Langer,2016）.Recent studies demonstrated that energy production is dependent on the ability of mitochondria to undergo cycles of fission and fusion collectively termed“mitochondrial dynamics”（Youle and van der Bliek,2012）.

关键词： mitochondrial phenotype Langer constantly fission hippocampal neuronal unusual protective deprivation

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