Biointerface Research in Applied Chemistry最新文献_第2页

Evaluation of Terpenoids as Dipeptidyl Peptidase 4 Lead Molecules: Molecular Docking and Dynamics Simulation Study 萜类化合物作为二肽基肽酶4先导分子的评价:分子对接与动力学模拟研究

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI: 10.33263/briac134.376

{"title":"Evaluation of Terpenoids as Dipeptidyl Peptidase 4 Lead Molecules: Molecular Docking and Dynamics Simulation Study","authors":"","doi":"10.33263/briac134.376","DOIUrl":"https://doi.org/10.33263/briac134.376","url":null,"abstract":"About 966 billion US dollars have been spent globally treating and managing diabetic patients. Notwithstanding individuals' substantial access to the required primary medical services and essential medicines, it is tempting to get momentum in identifying new chemical entities, biologics, or small molecules as drug candidates that are prophylactically and therapeutically effective against lifestyle-based maladies, thereby backing the overall health mission of Sustainable Development Goals. Towards this context, the study aims to screen natural inhibitor(s) targeting dipeptidyl peptidase 4 using hybrid approaches of bioinformatics and medicinal chemistry. Data set of 513 ligands of terpenoids in nature was retrieved from the naturally occurring plant-based anticancerous compound-activity-target database (NPACT) and performed docking studies. Sitagliptin depicted substantial binding affinity among reference drugs with dipeptidyl peptidase 4 (DPP IV) (binding energy: -8.63 kcal/mol, Inhibition constant: 163.65 μM). Among all terpenoids, Asiatic acid (ΔG: -9.95 kcal/mol, 85.23 μM), Aucubin (-9.86 kcal/mol, 98.98 μM), Ailanquassin A (-9.25 kcal/mol, 156.23 μM), and 6-α-hydroxyneopulchellin (-9.18 kcal/mol, 189.76 μM) depicted strong binding affinities with DPP IV compared to Sitagliptin. Based on the MD simulation findings, Asiatic acid and Aucubin were better lead molecules than Sitagliptin. However, holistic wet-lab validations are required before manifesting their therapeutic implications against diabetes.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41652994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

A Systematic Review on the Impact of Micro-Nanoplastics Exposure on Human Health and Diseases 微纳米塑料暴露对人类健康和疾病影响的系统评价

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI: 10.33263/briac134.381

{"title":"A Systematic Review on the Impact of Micro-Nanoplastics Exposure on Human Health and Diseases","authors":"","doi":"10.33263/briac134.381","DOIUrl":"https://doi.org/10.33263/briac134.381","url":null,"abstract":"Plastic production is continuously increasing worldwide for daily use. Micro-plastics and nano-plastics remain major emerging pollutants and threaten the environment, ecosystem, human health, and well-being. Micro-nanoplastics (MNPs) are also exposed to humans through cosmetics, inhalation, ingestion, drinking water, dietary sources, and drug formulations. Oral uptake is the major among the different exposure routes of MNPs to humans. After entry, it gets absorbed due to its nano size (˂100 nm) and easily distributed to all parts of the body through blood, affecting multiple organs, especially vital organs of the human body leading to severe diseases. It causes cancer, heart, liver, and kidney diseases, crosses the blood-brain barrier, and affects the brain. Its adsorption with protein leads to multi-layered corona formation in human blood plasma. MNPs interact with immune cells and induce pro-inflammatory mediators, inflammatory reactions, reactive oxygen species (ROS) production, and associated cytotoxicity. MNPs suppress T lymphocyte activity which results in a lack of immune regulation leading to autoimmune diseases. Hence, it is necessary to understand the impact of MNPs exposure on humans. Strict control measures for the production and use of plastics and developing appropriate strategies for safe disposal would prevent MNPs-mediated toxicity in humans.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48553165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Reduced Graphene Oxide/Silica Nanocomposite as Anticancer Drug Delivery Nanocarrier 还原氧化石墨烯/二氧化硅纳米复合材料作为抗癌药物递送纳米载体

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI: 10.33263/briac134.383

引用次数: 0

Synthesis and Characterization of Heat-Tempered Cu2Zn0.6Ca0.4SnS4 Alloy Thin Film 热处理Cu2Zn0.6Ca0.4SnS4合金薄膜的合成与表征

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI: 10.33263/briac134.390

{"title":"Synthesis and Characterization of Heat-Tempered Cu2Zn0.6Ca0.4SnS4 Alloy Thin Film","authors":"","doi":"10.33263/briac134.390","DOIUrl":"https://doi.org/10.33263/briac134.390","url":null,"abstract":"Six samples of Cu2Zn0.6Ca0.4SnS4 labeled Y1 – Y6 were spin-coated on a pre-cleaned glass from 20 ml each of 0.067 moll Calcium sulfate (CaSO4, 98.5% KermerR) and 0.1 mol each of zinc nitrate (Zn(NO3)2, 99% Aldrich), Copper(II)sulfate hexahydrate (Cu2SO4.6H2O, 98.5% KermerR), stannous sulfate (SnSO4, 99% KermerR), and sodium thiosulfate (Na2S2O3, 98.5% Aldrich) with ammonium hydroxide (NH4OH, 99% DHR) and triethanolamine (C6H15NO3, 99% KermerR) used as complexing agents. They were left to dry at room temperature. Y2 – Y6 were subjected to heat tempering in a carbolite furnace between 150 - 750 ℃ with a step height of 150 ℃. The alloy thin films were structurally, morphologically, and optically characterized. The grain sizes for Y1, Y2, Y3, Y4, Y5, and Y6 are 15 nm, 40nm,43 nm, 45 nm, 44 nm, and 42 nm, respectively. The interruption of the normal stacking sequence of atomic planes initially decreases as the temperature increases and the microstrain. The microstrain and stacking fault energy both climaxed at 600 ℃. Microstrain and stacking fault energy exhibit a sine and allometric relationship with the temperature (T). As the temperature increases, the band gap reduces from 3.60 eV to 3.26 eV. The residue effect of heat on the band gap variation gives a relative exponential decay of the crystallite. The difference between a shift in energy and a change in optical band gap (∆Estrain) as a function of temperature is given as -0.031 ±3.66667×10^(-4) T.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45393712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A New Approach to the Synthesis of 4H-1,3,5-Oxadiazine Derivatives 合成4h -1,3,5-恶二嗪衍生物的新方法

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI: 10.33263/briac134.379

引用次数: 1

Selected Polyphenols from Date (Phoenix dactylifera) as Anti-Virulence of Candida albicans Through Multiple Enzyme Targets 枣多酚通过多种酶靶点抗白色念珠菌的作用

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI: 10.33263/briac134.386

{"title":"Selected Polyphenols from Date (Phoenix dactylifera) as Anti-Virulence of Candida albicans Through Multiple Enzyme Targets","authors":"","doi":"10.33263/briac134.386","DOIUrl":"https://doi.org/10.33263/briac134.386","url":null,"abstract":"Candida albicans (C. albicans) have long been attributed to various diseases like candidiasis and systemic diseases and exacerbate the symptoms of immunocompromised patients. C. albicans has enzymes that could function as drug targets to decrease its pathogenicity and eradicate the fungi. This research aimed to investigate the potency of selected polyphenols contained in dates (Phoenix dactylifera) in inhibiting important enzymes of C. albicans through molecular docking simulation. The structures of four target enzymes (Sap 1, Sap 2, Sap 3, Sap 5) of C. albicans and six selected polyphenol compounds from dates were downloaded from PDB and prepared using YASARA Structure. A molecular docking simulation was conducted using YASARA Structure. Docking results showed that procyanidin has a high binding affinity with target protein Sap 1 and Sap 5, while beta carotene has a high binding affinity with Sap 2 and Sap 3. The binding affinity range of all ligand-receptor complexes was as follows: Sap 1 (5.782 – 9.907 kcal/mol), Sap 2 (5.943 – 9.343 kcal/mol), Sap 3 (5.732 – 8.905 kcal/mol), and Sap 5 (5.873 – 9.430 kcal/mol). The interactions formed included hydrogen bonding, electrostatic and hydrophobic interactions, and unfavorable bindings. The data generated from molecular docking analysis warrant further experiments are necessary.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47643132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Quality by Design approach for Optimization and Development of Cyclodextrin-Surfactant Complex Based Formulations for Bioavailability Enhancement of Valsartan 环糊精-表面活性剂复合制剂提高缬沙坦生物利用度的质量设计优化与研制

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI: 10.33263/briac134.388

{"title":"Quality by Design approach for Optimization and Development of Cyclodextrin-Surfactant Complex Based Formulations for Bioavailability Enhancement of Valsartan","authors":"","doi":"10.33263/briac134.388","DOIUrl":"https://doi.org/10.33263/briac134.388","url":null,"abstract":"The main objective of the present research is to increase the oral bioavailability of Valsartan by inclusion complexes (ICVs) with a cyclodextrin-surfactant combination followed by the formulation of fast-dissolving tablets (FDTs). The solvent evaporation method was used for the preparation of ICVs. Methyl-ß-cyclodextrin and Hydroxypropyl-ß- cyclodextrin were evaluated with the combination of poloxamer 188 to get the formulations with the desired solubility. Central composite design (CCD) was used as the experimental design as a part of the quality by design (QbD) approach. The optimized ICVs were further developed into FDTs by direct compression technique. Taking concentration of povidone, type and concentration of disintegrant as the formulation factors, the FDTs were optimized using CCD. In-vivo bioavailability study in rats was performed for the optimized FDTs against the marketed tablets. The optimized ICVs were found to have a 3.12 mg/mL solubility. The optimized FDTs were found to be disintegrated in 18.7 sec and dissolved 90% of the dose in 6.3 min. The In-vivo results indicated that the FDTs exhibited rapid absorption and an increase in bioavailability by 24.1% against the marketed tablets. The results indicated that the QbD approach successfully improved Valsartan's oral bioavailability through cyclodextrin-surfactant complexation.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43908966","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

In Silico Interactions of Some of the Triazole Derivatives with the Main Protease of Coronavirus 某些三唑衍生物与冠状病毒主要蛋白酶的硅内相互作用

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI: 10.33263/briac134.382

E. Salarrezaei, K. Harismah, M. Mirzaei

{"title":"In Silico Interactions of Some of the Triazole Derivatives with the Main Protease of Coronavirus","authors":"E. Salarrezaei, K. Harismah, M. Mirzaei","doi":"10.33263/briac134.382","DOIUrl":"https://doi.org/10.33263/briac134.382","url":null,"abstract":"This work was done to assess in silico interactions of some of the 1,2,4-triazole derivatives with the main protease (MPro) of coronavirus to approach insights into enzymatic activity inhibition. Fifteen models of triazole derivatives (T2-T16) were investigated in this work to examine such benefits of structural modifications of T1 for approaching better ligand structures. The density functional theory (DFT) calculations indicated that the derivative ligand models were in their new characteristic specifications compared with the original T1 ligand and other T ligands. One important point was that the derivatives ligands were in higher levels of activity in comparison with the original T1 affirming the benefits of employing such structural modifications. Next, the results of molecular docking simulations indicated the potential of derivative ligands for participating in efficient interactions with the MPro target of coronavirus. As a result, the ligand models were stabilized. Their interactions with the MPro of coronavirus revealed that the investigated triazole derivatives could be considered possible inhibitors of MPro of coronavirus.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41387772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Review of Pistachio (Pistacia) Shell Use to Remove Pollutants from Aqua Media 开心果壳去除水中污染物的研究进展

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI: 10.33263/briac134.389

引用次数: 1

Different Dimensions of the Effects of SARS-CoV-2 in Causing Fluctuations in the Blood Pressure of Patients SARS-CoV-2对患者血压波动影响的不同维度

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI: 10.33263/briac134.377

M. A. Ozma, E. Nabizadeh, M. R. Valiollahzadeh, J. Rashedi, B. M. Poor, V. Asgharzadeh, H. Kafil, E. Khodadadi, Z. Taghinejad, A. Abbasi, A. Esmaeili, M. Asgharzadeh

{"title":"Different Dimensions of the Effects of SARS-CoV-2 in Causing Fluctuations in the Blood Pressure of Patients","authors":"M. A. Ozma, E. Nabizadeh, M. R. Valiollahzadeh, J. Rashedi, B. M. Poor, V. Asgharzadeh, H. Kafil, E. Khodadadi, Z. Taghinejad, A. Abbasi, A. Esmaeili, M. Asgharzadeh","doi":"10.33263/briac134.377","DOIUrl":"https://doi.org/10.33263/briac134.377","url":null,"abstract":"In late 2019, SARS-CoV-2 was transmitted from animal to human in China. Subsequently, the virus spread rapidly throughout the world by human-to-human transmission and caused high mortality the people with underlying diseases, especially hypertension. This virus binds to its receptor, angiotensin-converting enzyme-2 (ACE2), via the S protein. ACE2 has a negative regulatory function in the renin-angiotensin system (RAS) and degrades angiotensin 2 (Ang II) as a vasoconstrictor which causes blood pressure regulation. It also converts Ang II to Ang1-7, which has anti-inflammatory and anti-oxidative effects. SARS-CoV-2 infection in patients with hypertension reduces ACE2 levels due to virus binding, which decreases Ang II degradation. Consequently, the complications associated with hypertension are raised, and blood pumping from the lungs into the left atrium lowers. On the other hand, the final product, Ang1-7, is reduced, and its related anti-inflammatory activity is also eliminated. The virus multiplies and damages lung cells, causing inflammation and edema of the lung tissue through the function of immune cells and cytokines, which eventually leads to lung damage, reduced oxygen delivery, and death. Careful care of patients with hypertension can prevent their infection and reduce their death with appropriate oxygen therapy and possibly using exogenous ACE2 supplements.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42556618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0