Chemical Data Collections最新文献_第9页

Molecular association studies through physicochemical properties and application of Prigogine-Flory-Patterson theory to binary liquid mixtures of furfuryl alcohol with acetophenone, cyclopentanone and cyclohexanone 呋喃醇与苯乙酮、环戊酮和环己酮二元液体混合物的理化性质及其应用

IF 2.218

Chemical Data Collections Pub Date : 2023-10-02 DOI: 10.1016/j.cdc.2023.101091

K.A. Sasikala , K. Rayapa Reddy , M. Silpa , P.V.S. Sairam , G. Srinivasa Rao

{"title":"Molecular association studies through physicochemical properties and application of Prigogine-Flory-Patterson theory to binary liquid mixtures of furfuryl alcohol with acetophenone, cyclopentanone and cyclohexanone","authors":"K.A. Sasikala , K. Rayapa Reddy , M. Silpa , P.V.S. Sairam , G. Srinivasa Rao","doi":"10.1016/j.cdc.2023.101091","DOIUrl":"https://doi.org/10.1016/j.cdc.2023.101091","url":null,"abstract":"<div>Speed of ultrasound (U), density (ρ) of pure and binary mixtures of furfuryl alcohol with three ketones, viz., acetophenone, cyclopentanone and cyclohexanone have been measured at temperatures 303.15 K - 318.15 K (∆T = 5 K), at atmospheric pressure. Excess/deviation parameters namely, excess intermolecular free length (<math><msubsup><mi>L</mi><mrow><mi>f</mi></mrow><mi>E</mi></msubsup></math>), excess volume per mole (<math><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></math>) and deviation in isentropic compressibility (∆κs) have been determined from the experimental data. Redlich-Kister polynomial equation has been considered for the fitting parameters of excess functions and the standard deviation is estimated. The results of excess properties are supported by partial volume per mole studies. To endorse the thermodynamic results, Prigogine–Flory–Patterson theory has been applied for excess molar volumes.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"48 ","pages":"Article 101091"},"PeriodicalIF":2.218,"publicationDate":"2023-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"92235442","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

Computational study of 2-aryl quinoxaline derivatives as α-amylase inhibitors 2-芳基喹喔啉衍生物作为α-淀粉酶抑制剂的计算研究

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101079

Lhoucine Naanaai , Abdellah El Aissouq , Hicham Zaitan , Mohammed Bouachrine , Fouad Khalil

引用次数: 0

Synthesis, in vitro α-glucosidase, α-amylase inhibitory potentials and molecular docking study of benzimidazole bearing sulfonamide analogues 含苯并咪唑类磺胺类似物的合成、α-葡萄糖苷酶、α-淀粉酶体外抑制电位及分子对接研究

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101070

Hayat Ullah , Tayyaba Batool , Ayesha Nawaz , Fazal Rahim , Fahad Khan , Amjad Hussain

{"title":"Synthesis, in vitro α-glucosidase, α-amylase inhibitory potentials and molecular docking study of benzimidazole bearing sulfonamide analogues","authors":"Hayat Ullah , Tayyaba Batool , Ayesha Nawaz , Fazal Rahim , Fahad Khan , Amjad Hussain","doi":"10.1016/j.cdc.2023.101070","DOIUrl":"10.1016/j.cdc.2023.101070","url":null,"abstract":"<div>We synthesized fourteen benzimidazole-containing sulfonamide analogs (1–14), characterized them using methods including NMR and HR-EIMS. The synthesized analogs were then tested against the enzymes α-glucosidase and α-amylase showing IC50 values ranging from 9.20 ± 0.10 to 38.30 ± 0.40 μM (for α-glucosidase) and 5.20 ± 0.30 to 18.20 ± 0.30 μM (for α-amylase), all analogues show good inhibitory capability when compared to the reference medication acarbose (IC50 = 38.45 ± 0.80 & 11.12 ± 0.15 μM, respectively). The strongest inhibitor among the series for α-amylase analogues was 3 (IC50 = 5.20±0.30 μM), whereas the strongest inhibitor in the series for α-glucosidase was analog 6 (IC50 = 9.20 0.10 μM). All other analogs showed excellent potency against the α-glucosidase enzyme while in case of α-amylase analogs showed excellent to moderate potency. The structure-activity relationship was established for determining the increase/decrease in potency due to quantity, type, position, and electron-donating/withdrawing effects of the substituent/s on the phenyl ring. To demonstrate the binding interaction of the most potent analogues with the enzyme's active sites, a molecular docking research was performed.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101070"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43979029","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: 2

Synthesis, crystal structure and Hirshfeld surface analysis of ethyl 4-hydroxy-2-(4-hydroxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate 4-羟基-2-(4-羟基苯基)-1-甲基-5-氧-2,5-二氢- 1h -吡咯-3-羧酸乙酯的合成、晶体结构和Hirshfeld表面分析

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101064

Fatin Nur Ain Abdul Rashid , Siti Syaida Sirat , Husna Izzati Muhammad Nor Azharan , Muhamad Zulfaqar Bacho , Alexandra M.Z. Slawin , Mohd Fazli Mohammat , Mohd Fadhlizil Fasihi Mohd Aluwi , Nor Saliyana Jumali , Mohd Abdul Fatah Abdul Manan

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of ethyl 4-hydroxy-2-(4-hydroxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate","authors":"Fatin Nur Ain Abdul Rashid , Siti Syaida Sirat , Husna Izzati Muhammad Nor Azharan , Muhamad Zulfaqar Bacho , Alexandra M.Z. Slawin , Mohd Fazli Mohammat , Mohd Fadhlizil Fasihi Mohd Aluwi , Nor Saliyana Jumali , Mohd Abdul Fatah Abdul Manan","doi":"10.1016/j.cdc.2023.101064","DOIUrl":"10.1016/j.cdc.2023.101064","url":null,"abstract":"<div>Ethyl 4‑hydroxy-2-(4-hydroxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate, C14H15NO5 (1) was synthesized via multicomponent reaction (MCR) of sodium diethyl oxalacetate, methylamine, and 4-hydroxybenzaldehyde. The structure of 1 was elucidated by using FT-IR, NMR and GCMS. These results were further confirmed by means of single crystal X-ray crystallography. The results showed that 1 was crystallized in orthorhombic space group Pca21 where a = 17.102(4), b = 9.923(2), c = 16.037(4), Å. The quantification of intermolecular interactions in the crystal structure was obtained by Hirshfeld surface analysis and showed that the H···H contacts were the most dominant interactions.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101064"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2405830023000757/pdfft?md5=e0d571e1daa4088184c3887cee2923dd&pid=1-s2.0-S2405830023000757-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44536238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design, synthesis of novel substituted imidazole derivatives: Cytotoxicity and molecular docking studies 新型取代咪唑衍生物的设计、合成:细胞毒性和分子对接研究

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101061

Prasad Chennamsetti , Kishan Chevula , Nagesh Patnam , Vishnu Thumma , Vijjulatha Manga

{"title":"Design, synthesis of novel substituted imidazole derivatives: Cytotoxicity and molecular docking studies","authors":"Prasad Chennamsetti , Kishan Chevula , Nagesh Patnam , Vishnu Thumma , Vijjulatha Manga","doi":"10.1016/j.cdc.2023.101061","DOIUrl":"10.1016/j.cdc.2023.101061","url":null,"abstract":"<div>A novel series of 5-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-(substituted phenyl)-1H-imidazole derivatives 3(a-m) were synthesized by one pot synthesis of diketone, aldehyde and ammonium acetate. The structures of novel compounds were established by interpretation of IR, 1H NMR, 13C NMR and Mass spectral data. Evaluated their invitro anticancer activity against human cervical cancer HeLa cell line by MTT assay using Cisplatin as standard reference drug. Compounds 3e (R3 = 4-cyanophenoxy), 3c (R3 = 2-nitrophenoxy) and 3 g (R2 = 4-nitrophenoxy & R3 = methoxy) exhibited outstanding activity against the HeLa cell line with IC50 value of 2.7 ± 0.4351 μM, 4.824 ± 0.8869 μM and 6.877 ± 0.6042 μM respectively, compared to Cisplatin IC50 value of 7.06 ± 0.36 μM. Molecular docking simulations were performed against the crystal epidermal growth factor receptor ensued the best docking scores and thought-provoking binding interactions compared to co-crystalized ligand Erlotinib.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101061"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44682066","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

Synthesis and characterization of NiFe2O4/CuO nanocomposites: Structural and magnetic properties analysis NiFe2O4/CuO纳米复合材料的合成与表征：结构与磁性能分析

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101078

Zena Mohammed Ali Abbas , Wafaa A. Shatti , Mahmood M. Kareem , Ziad T. Khodair

{"title":"Synthesis and characterization of NiFe2O4/CuO nanocomposites: Structural and magnetic properties analysis","authors":"Zena Mohammed Ali Abbas , Wafaa A. Shatti , Mahmood M. Kareem , Ziad T. Khodair","doi":"10.1016/j.cdc.2023.101078","DOIUrl":"10.1016/j.cdc.2023.101078","url":null,"abstract":"<div>Copper oxide nanoparticles (CuO<img>NPs) were synthesized through the precipitation method, while nickel ferrite nanoparticles (NiFe2O4<img>NPs) were prepared using the co-precipitation method involving mixtures of NiCl2 and FeCl3. Additionally, nanocomposites of (NiFe2O4/CuO) with crystalline phases were obtained using the ceramic method. Various characterization techniques including XRD, EDS, SEM, FE-SEM, and VSM were employed to analyze and examine the properties of the powders. XRD was utilized to assess the purity of the phases, investigate the structural formation, and determine the sizes of the crystallites for all the particles. The XRD analysis provided insights into the crystal structures of the materials under investigation. It revealed that CuO exhibited a monoclinic structure, while nickel ferrite and the nanocomposites displayed a cubic spinel structure. A (NiFe2O4/CuO) nanocomposite was created using ceramic techniques and sintered at 600 °C. FE-SEM analysis showed round particles and clear grain boundaries. The preparation process involved various factors influencing particle growth rate and final microstructure. EDS pattern confirmed absence of impurities; surface layers displayed significant Ni, Fe, Cu, and O components. Magnetic measurements using VSM confirmed the ferromagnetic nature of both NiFe2O4 and NiFe2O4/CuO. The study further investigated the impact of CuO nanoparticles and their concentration on the structure and magnetic properties of the resulting nanocomposites.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101078"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44910034","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

Adsorption kinetics mechanism optimized by artificial neural network 人工神经网络优化吸附动力学机理

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101072

Djebbar Mustapha , Thenia Ahmed

{"title":"Adsorption kinetics mechanism optimized by artificial neural network","authors":"Djebbar Mustapha , Thenia Ahmed","doi":"10.1016/j.cdc.2023.101072","DOIUrl":"10.1016/j.cdc.2023.101072","url":null,"abstract":"<div><h3>Abstract</h3>Salicylic acid removal by clay was investigated. Isotherms and adsorption kinetics have been optimized to calculate retentions. Experiments for determining the adsorption isotherms were reviewed, including the effect of pH variation and initial salicylic acid concentration.The results were modeled using the artificial neural network (ANN) and the pseudo-first and second order. We used MATLAB software to determine the test, validation, and overall regression value.The experimental results of the global reaction have non-significant regression coefficients which are adjustable to the pseudo-second order. One of the crucial tasks in the creation of the AAN model is optimizing each of these variables. Salicylic acid adsorption tests at different initial concentrations on natural and treated clay were carried out for 60 min. Mean square error (MSE) data were utilized to determine the ideal number of neurons in the current study, which optimized the hidden layer's number of neurons to 15 for each layer. The ANN model optimized above matches salicylic acid adsorption on Clay better than the Pseudo Second-order, as seen by all the regression values being near to 1.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101072"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42669247","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

Excess molar volumes, excess isentropic compressibilities and excess speeds of sound of the ternary blends comprising of alkyl laurates and alkanols at various temperatures and atmospheric pressure 月桂酸烷基酯和烷醇三元共混物在不同温度和大气压下的超摩尔体积、超等熵压缩率和超声速

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101062

Sunita Malik , Poonam Jangra Darolia , Dimple Sharma , V.K. Sharma

{"title":"Excess molar volumes, excess isentropic compressibilities and excess speeds of sound of the ternary blends comprising of alkyl laurates and alkanols at various temperatures and atmospheric pressure","authors":"Sunita Malik , Poonam Jangra Darolia , Dimple Sharma , V.K. Sharma","doi":"10.1016/j.cdc.2023.101062","DOIUrl":"10.1016/j.cdc.2023.101062","url":null,"abstract":"<div>Researchers have focused their attention on the thermodynamical investigation of biodiesel or its blends with diesel or alkanols. Such blends are considered as alternative fuel in automobile industries. This work is a systematic computation of excess molar volumes, <math><msubsup><mi>V</mi><mrow><mn>123</mn></mrow><mi>E</mi></msubsup></math>, excess isentropic compressibilities, <math><msub><mrow><mo>(</mo><msubsup><mi>κ</mi><mi>S</mi><mi>E</mi></msubsup><mo>)</mo></mrow><mn>123</mn></msub></math> and excess speeds of sound, <math><msubsup><mi>u</mi><mrow><mn>123</mn></mrow><mi>E</mi></msubsup></math> (using measured densities and speeds of sound) of ternary methyl laurate (1) + ethyl laurate (2) + 1-propanol or 2-propanol (3) blends at temperatures ranging from 288.15 to 313.15 K in a step of 5 K. The interpretation of <math><msubsup><mi>V</mi><mrow><mn>123</mn></mrow><mi>E</mi></msubsup></math>, <math><msub><mrow><mo>(</mo><msubsup><mi>κ</mi><mi>S</mi><mi>E</mi></msubsup><mo>)</mo></mrow><mn>123</mn></msub></math> and <math><msubsup><mi>u</mi><mrow><mn>123</mn></mrow><mi>E</mi></msubsup></math>of present blends suggest that there is strong interactions/effective packing among the components of ternary methyl laurate + ethyl laurate + 2-propanol blend in comparison to methyl laurate + ethyl laurate + 1-propanol. Further, it has been observed that enhancement in temperature leads in decrease in strength of interactions among the molecules in mixed state.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101062"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45967625","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

Synthesis anticancer evaluation and molecular docking studies of Amide derivatives of Oxazole-Pyrimidine-1,3,4-Thiadiazole analogues 恶唑-嘧啶-1,3,4-噻二唑类似物酰胺衍生物的合成、抗癌评价及分子对接研究

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101071

Madhu Raju Veeraboina , Veeranjaneyulu Pattabi , Nalla Somaiah , Srinivasu Navuluri , Naveen Mulakayala

{"title":"Synthesis anticancer evaluation and molecular docking studies of Amide derivatives of Oxazole-Pyrimidine-1,3,4-Thiadiazole analogues","authors":"Madhu Raju Veeraboina , Veeranjaneyulu Pattabi , Nalla Somaiah , Srinivasu Navuluri , Naveen Mulakayala","doi":"10.1016/j.cdc.2023.101071","DOIUrl":"10.1016/j.cdc.2023.101071","url":null,"abstract":"<div>A new library of amide derivatives of oxazole-pyrimidine-1,3,4-thiadiazoles (11a-j) was conceived and developed, with their chemical structures validated by 1HNMR, 13CNMR, and mass spectral analysis. Additionally, all compounds were tested for preliminary anticancer activity against four human cancer cell lines: prostate cancer (PC3&DU-145), lung cancer (A549) and breast cancer (MCF-7) using the MTT assay, with the well-known anticancer medication etoposide serving as the reference agent. The majority of the compounds demonstrated superior to moderate anticancer effects when compared to the reference medication. Compounds 11a, 11b, 11c, 11d, and 11e performed particularly well. Compound 11a, in particular, had better activity. In addition, molecular docking studies were conducted for all synthesized compounds (11a-j) against the cancer target proteins EGFR kinase (PDB ID: 4HJO) and HER2 (PDB ID: 3PP0) and results indicated that 11a and 11b have strong binding interactions with the receptor.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101071"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46239331","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

Synthesis, molecular docking, and bioactivity study of bis-indole-sulfonamide analogues as acetylcholinesterase and butyrylcholinesterase inhibitors 乙酰胆碱酯酶和丁酰胆碱酯酶抑制剂双吲哚磺酰胺类似物的合成、分子对接和生物活性研究

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101063

Hayat Ullah , Nida Nasir Khan , Shaheed Ullah , Fazal Rahim , Amjad Hussain

{"title":"Synthesis, molecular docking, and bioactivity study of bis-indole-sulfonamide analogues as acetylcholinesterase and butyrylcholinesterase inhibitors","authors":"Hayat Ullah , Nida Nasir Khan , Shaheed Ullah , Fazal Rahim , Amjad Hussain","doi":"10.1016/j.cdc.2023.101063","DOIUrl":"10.1016/j.cdc.2023.101063","url":null,"abstract":"<div>We have synthesized fourteen bis-indole-sulphonohydrazide hybrid analogues (1–14) from simple indole and benzoate as a starting material. All analogues were characterized through different spectroscopic techniques (1H, 13C NMR, HREI-MS) and tested against acetylcholinesterase and butyrylcholinesterase enzymes. All analogues were found active and showed IC50 values ranging from 0.60 ± 0.20 to 12.50 ± 0.30 µM (AChE) and 2.20 ± 0.10 to 19.60 ± 0.30 µM (BuChE) as compared to standard drug donepezil (IC50 = 2.16 ± 0.12 and 4.5 ± 0.11 µM, respectively). Among the series, analogues 8 and 9 showed outstanding acetylcholinesterase and butyrylcholinesterase inhibitory potentials. Structure activity relationship was established which mainly depend upon the nature, position, number and electron donating/withdrawing effects of the substituent/s on phenyl ring. The binding modes of interactions between the active site of potent analogues and amino acid were determined through molecular docking studies. The compounds were synthesized by simple modes of synthesis like carboxylate, hydrazide and finally sulfonamide formation.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101063"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49596629","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