Muhammad Mujeeb Ali , Shoaib Khan , Hayat Ullah , Irfan Ahmad , Obaid Ur Rehman Abid , Rafaqat Hussain , Yousaf Khan , Khurram Shoaib , Farhan Ali , Mohammed A. Assiri
{"title":"苯并肼衍生物的合成、体外α-葡萄糖苷酶、抗菌、抗真菌活性及在硅分子对接研究","authors":"Muhammad Mujeeb Ali , Shoaib Khan , Hayat Ullah , Irfan Ahmad , Obaid Ur Rehman Abid , Rafaqat Hussain , Yousaf Khan , Khurram Shoaib , Farhan Ali , Mohammed A. Assiri","doi":"10.1016/j.cdc.2023.101088","DOIUrl":null,"url":null,"abstract":"<div><p>In the present study, various alkyl substituted moieties were synthesized (<strong>1–15</strong>) and characterized through various spectroscopic techniques such as <sup>1</sup>HNMR, <sup>13</sup>CNMR and HREI-MS. After confirmation, the products were then tested against fungal and bacterial strains in which almost all compounds were found with significant biological potentials. In addition, these compounds were further screened for their α-glucosidase activity in the presence of standard drug acarbose (IC<sub>50</sub> = 8.52 ± 0.10 µM). Among the screened, few compounds shown moderate to good inhibitory potential but in this regard compound (<strong>1–3)</strong> exhibited excellent potential with inhibitory concentration of compound-<strong>1</strong> (IC<sub>50</sub> <strong>=</strong> 3.12 ± 0.10 µM), compound-<strong>2</strong> (IC<sub>50</sub> <strong>=</strong> 5.50 ± 0.20 µM) and compound-<strong>3 (</strong>IC<sub>50</sub> <strong>=</strong> 6.20 ± 0.10 µM). Moreover, binding interaction of the most potent moieties with the active site of enzymes was determined through molecular docking study.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"48 ","pages":"Article 101088"},"PeriodicalIF":2.2180,"publicationDate":"2023-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, in vitro α-glucosidase, anti-bacterial, anti-fungal activities and in silico molecular docking studies of benzohydrazide derivatives\",\"authors\":\"Muhammad Mujeeb Ali , Shoaib Khan , Hayat Ullah , Irfan Ahmad , Obaid Ur Rehman Abid , Rafaqat Hussain , Yousaf Khan , Khurram Shoaib , Farhan Ali , Mohammed A. Assiri\",\"doi\":\"10.1016/j.cdc.2023.101088\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In the present study, various alkyl substituted moieties were synthesized (<strong>1–15</strong>) and characterized through various spectroscopic techniques such as <sup>1</sup>HNMR, <sup>13</sup>CNMR and HREI-MS. After confirmation, the products were then tested against fungal and bacterial strains in which almost all compounds were found with significant biological potentials. In addition, these compounds were further screened for their α-glucosidase activity in the presence of standard drug acarbose (IC<sub>50</sub> = 8.52 ± 0.10 µM). Among the screened, few compounds shown moderate to good inhibitory potential but in this regard compound (<strong>1–3)</strong> exhibited excellent potential with inhibitory concentration of compound-<strong>1</strong> (IC<sub>50</sub> <strong>=</strong> 3.12 ± 0.10 µM), compound-<strong>2</strong> (IC<sub>50</sub> <strong>=</strong> 5.50 ± 0.20 µM) and compound-<strong>3 (</strong>IC<sub>50</sub> <strong>=</strong> 6.20 ± 0.10 µM). Moreover, binding interaction of the most potent moieties with the active site of enzymes was determined through molecular docking study.</p></div>\",\"PeriodicalId\":269,\"journal\":{\"name\":\"Chemical Data Collections\",\"volume\":\"48 \",\"pages\":\"Article 101088\"},\"PeriodicalIF\":2.2180,\"publicationDate\":\"2023-09-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Data Collections\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S240583002300099X\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Data Collections","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S240583002300099X","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
Synthesis, in vitro α-glucosidase, anti-bacterial, anti-fungal activities and in silico molecular docking studies of benzohydrazide derivatives
In the present study, various alkyl substituted moieties were synthesized (1–15) and characterized through various spectroscopic techniques such as 1HNMR, 13CNMR and HREI-MS. After confirmation, the products were then tested against fungal and bacterial strains in which almost all compounds were found with significant biological potentials. In addition, these compounds were further screened for their α-glucosidase activity in the presence of standard drug acarbose (IC50 = 8.52 ± 0.10 µM). Among the screened, few compounds shown moderate to good inhibitory potential but in this regard compound (1–3) exhibited excellent potential with inhibitory concentration of compound-1 (IC50= 3.12 ± 0.10 µM), compound-2 (IC50= 5.50 ± 0.20 µM) and compound-3 (IC50= 6.20 ± 0.10 µM). Moreover, binding interaction of the most potent moieties with the active site of enzymes was determined through molecular docking study.
期刊介绍:
Chemical Data Collections (CDC) provides a publication outlet for the increasing need to make research material and data easy to share and re-use. Publication of research data with CDC will allow scientists to: -Make their data easy to find and access -Benefit from the fast publication process -Contribute to proper data citation and attribution -Publish their intermediate and null/negative results -Receive recognition for the work that does not fit traditional article format. The research data will be published as ''data articles'' that support fast and easy submission and quick peer-review processes. Data articles introduced by CDC are short self-contained publications about research materials and data. They must provide the scientific context of the described work and contain the following elements: a title, list of authors (plus affiliations), abstract, keywords, graphical abstract, metadata table, main text and at least three references. The journal welcomes submissions focusing on (but not limited to) the following categories of research output: spectral data, syntheses, crystallographic data, computational simulations, molecular dynamics and models, physicochemical data, etc.