Pub Date : 2025-06-20DOI: 10.1016/j.cdc.2025.101193
Qurat Ul Ain , Shawkat Hayat , Javed Khan , Hayat Ullah , Muhammad Taha , Urooba Khan , Misbah Ullah Khan , Fazal Rahim , Muhammad Nabi , Lala Gurbanova
A series of fifteen N-substituted pyrrole-based bis-Schiff bases (1–15) were synthesized and structurally confirmed using techniques such as ¹H NMR, ¹³C NMR, and HREI-MS. These compounds were assessed for urease inhibition activity. Except for analogues 1 and 6, all analogues showed inhibitory potential with IC₅₀ values ranging from 4.11 ± 0.10 to 28.22 ± 0.30 µM, compared to the standard drug thiourea (IC₅₀ = 21.86 ± 0.40 µM). Compounds 5, 9, 11, and 12 exhibited notably higher activity, with IC₅₀ values of 9.21 ± 0.10, 7.65 ± 0.11, 4.11 ± 0.10, and 5.36 ± 0.10 µM, respectively. Structure–activity relationship analysis indicated that the nature, number, and position of substituents on the phenyl ring significantly affected activity. Molecular docking studies further supported the observed biological results by revealing strong interactions of the most active compounds within the urease active site.
{"title":"Design, synthesis, biological assessment, and molecular docking of pyrrole-derived Bis-Schiff bases as potential urease inhibitors","authors":"Qurat Ul Ain , Shawkat Hayat , Javed Khan , Hayat Ullah , Muhammad Taha , Urooba Khan , Misbah Ullah Khan , Fazal Rahim , Muhammad Nabi , Lala Gurbanova","doi":"10.1016/j.cdc.2025.101193","DOIUrl":"10.1016/j.cdc.2025.101193","url":null,"abstract":"<div><div>A series of fifteen N-substituted pyrrole-based bis-Schiff bases (<strong>1–15</strong>) were synthesized and structurally confirmed using techniques such as ¹H NMR, ¹³C NMR, and HREI-MS. These compounds were assessed for urease inhibition activity. Except for analogues 1 and 6, all analogues showed inhibitory potential with IC₅₀ values ranging from 4.11 ± 0.10 to 28.22 ± 0.30 µM, compared to the standard drug thiourea (IC₅₀ = 21.86 ± 0.40 µM). Compounds 5, 9, 11, and 12 exhibited notably higher activity, with IC₅₀ values of 9.21 ± 0.10, 7.65 ± 0.11, 4.11 ± 0.10, and 5.36 ± 0.10 µM, respectively. Structure–activity relationship analysis indicated that the nature, number, and position of substituents on the phenyl ring significantly affected activity. Molecular docking studies further supported the observed biological results by revealing strong interactions of the most active compounds within the urease active site.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101193"},"PeriodicalIF":2.218,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501849","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}
Pub Date : 2025-06-18DOI: 10.1016/j.cdc.2025.101192
Javed Khan , Hayat Ullah , Shawkat Hayat , Shahzad Ahmad Abbasi , Asmat Bibi , Kainat Bibi , Muhammad Nabi , Muhammad Saleem Khan , Lala Gurbanova , Kasim Sakran Abass
A series of thiadiazole-sulphonamide hybrid compounds (1–14) were synthesized, characterized through ¹HNMR, ¹³CNMR, HR-MS and evaluated against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes. All analogues exhibited inhibitory activity, with IC₅₀ values between 1.40 to 11.40 µM (against AChE), and 3.70 to 16.20 µM (against BuChE), as compared to standard drug Donepezil (IC₅₀ = 2.16 and 4.5 µM, respectively). Several analogues demonstrated superior activity such as 2, 7, and 10 showed strong dual inhibition, with IC₅₀ values of 2.10, 1.80, and 1.40 µM, respectively (AChE), and IC₅₀ values of 3.70 ± 0.30, 4.20 ± 0.20, and 4.40 ± 0.10 µM, respectively (BuChE). Structure–activity relationship analysis revealed that specific substituents played a key role in enhancing enzyme inhibition. Additionally, molecular docking studies provided further insight into the interactions of the most potent inhibitors with the active sites of the target enzymes, which supported the experimental findings.
{"title":"Synthesis, In vitro biological evaluation and molecular modeling study of thiadiazole-sulphonamide hybrid derivatives as potential anti-Alzheimer agents","authors":"Javed Khan , Hayat Ullah , Shawkat Hayat , Shahzad Ahmad Abbasi , Asmat Bibi , Kainat Bibi , Muhammad Nabi , Muhammad Saleem Khan , Lala Gurbanova , Kasim Sakran Abass","doi":"10.1016/j.cdc.2025.101192","DOIUrl":"10.1016/j.cdc.2025.101192","url":null,"abstract":"<div><div>A series of thiadiazole-sulphonamide hybrid compounds (<strong>1–14</strong>) were synthesized, characterized through ¹H<img>NMR, ¹³C<img>NMR, HR-MS and evaluated against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes. All analogues exhibited inhibitory activity, with IC₅₀ values between 1.40 to 11.40 µM (against AChE), and 3.70 to 16.20 µM (against BuChE), as compared to standard drug Donepezil (IC₅₀ = 2.16 and 4.5 µM, respectively). Several analogues demonstrated superior activity such as <strong>2, 7,</strong> and <strong>10</strong> showed strong dual inhibition, with IC₅₀ values of 2.10, 1.80, and 1.40 µM, respectively (AChE), and IC₅₀ values of 3.70 ± 0.30, 4.20 ± 0.20, and 4.40 ± 0.10 µM, respectively (BuChE). Structure–activity relationship analysis revealed that specific substituents played a key role in enhancing enzyme inhibition. Additionally, molecular docking studies provided further insight into the interactions of the most potent inhibitors with the active sites of the target enzymes, which supported the experimental findings.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101192"},"PeriodicalIF":2.218,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144470722","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}
Pub Date : 2025-06-01DOI: 10.1016/j.cdc.2025.101191
María P. Elizalde-González, María R.G. Guevara-Villa, Emanuel Martínez-Peña, Alberto Quecholac-Rosales, Erick Ramírez
Imidazole derivatives are a wide group of organic compounds with applications in chemistry, medicine, biology, and material science. The physicochemical properties of these compounds have been reported in databases and literature; however, data of the important hydrophobicity descriptor log P are limited. The water solubility of imidazoles used as ligands is critical in the design of materials for ambient and electronic applications. In this study, the related descriptor log kw,exper was obtained from reverse-phase high performance liquid chromatography (RP-HPLC) for a variety of alkyl and phenyl imidazoles and is supplied with the data article. Comparison with the calculated values of log Ppred and log kw,pred from different sources is presented. Experimental values present a good linear relationship with log Ppred, and differences between isomers are clear in cases where software yields the same value.
{"title":"Hydrophobicity assessment of substituted imidazoles: Experimental log P values retrieved by high performance liquid chromatography","authors":"María P. Elizalde-González, María R.G. Guevara-Villa, Emanuel Martínez-Peña, Alberto Quecholac-Rosales, Erick Ramírez","doi":"10.1016/j.cdc.2025.101191","DOIUrl":"10.1016/j.cdc.2025.101191","url":null,"abstract":"<div><div>Imidazole derivatives are a wide group of organic compounds with applications in chemistry, medicine, biology, and material science. The physicochemical properties of these compounds have been reported in databases and literature; however, data of the important hydrophobicity descriptor log <em>P</em> are limited. The water solubility of imidazoles used as ligands is critical in the design of materials for ambient and electronic applications. In this study, the related descriptor log <em>k<sub>w,exper</sub></em> was obtained from reverse-phase high performance liquid chromatography (RP-HPLC) for a variety of alkyl and phenyl imidazoles and is supplied with the data article. Comparison with the calculated values of log <em>P<sub>pred</sub></em> and log <em>k<sub>w,pred</sub></em> from different sources is presented. Experimental values present a good linear relationship with log <em>P<sub>pred,</sub></em> and differences between isomers are clear in cases where software yields the same value.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"57 ","pages":"Article 101191"},"PeriodicalIF":2.218,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144203815","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}
A new series of 1,3,4-oxadiazole rings incorporated (pyrimidin-5-yl)indolizine (10a-j) and their structures were characterized by analytical data. Further, all these newly synthesized compounds (10a-j) were examined for their preliminary In vitro anticancer profiles towards four human cancer cell lines, such as human breast cancer (MCF-7), human lung cancer (A549), human colon cancer (Colo-205) and human ovarian cancer (A2780) by employing the MTT method. The majority of the compounds exhibited moderate to excellent anticancer activity, as indicated by the results. Notably, compound 10i had the most promising activity.
{"title":"Synthesis and Biological Evaluation of 1,3,4-oxadiazole ring incorporated (pyrimidin-5-yl)indolizine as Anticancer Agents","authors":"V.Naveen Kumar , Muralasetti Nookaraju , Kumara Swamy Jella , Somaiah Nalla","doi":"10.1016/j.cdc.2025.101190","DOIUrl":"10.1016/j.cdc.2025.101190","url":null,"abstract":"<div><div>A new series of 1,3,4-oxadiazole rings incorporated (pyrimidin-5-yl)indolizine (10a-j) and their structures were characterized by analytical data. Further, all these newly synthesized compounds (10a-j) were examined for their preliminary <em>In vitro</em> anticancer profiles towards four human cancer cell lines, such as human breast cancer (MCF-7), human lung cancer (A549), human colon cancer (Colo-205) and human ovarian cancer (A2780) by employing the MTT method. The majority of the compounds exhibited moderate to excellent anticancer activity, as indicated by the results. Notably, compound 10i had the most promising activity.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"57 ","pages":"Article 101190"},"PeriodicalIF":2.218,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144167462","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}
Pub Date : 2025-04-17DOI: 10.1016/j.cdc.2025.101189
Muzdalifa Murad , Hayat Ullah , Muhammad Sohail , Aleeza Imran , Fazal Rahim , Ali Umar , Muhammad Saleem Khan , Rashid Iqbal
Indazole analogues (1–14) were synthesized, elucidated their structure by using various spectroscopic techniques like 1HNMR, 13CNMR and HREI-MS and evaluated against α-glucosidase and α-amylase enzymes. All derivatives demonstrated better α-glucosidase and α-amylase inhibitory potential with IC50 value ranging from 9.80 ± 0.60 to 47.20 ± 0.10 µM (against α-glucosidase) and 4.70 ± 0.40 to 4.70 ± 0.40 µM (against α-amylase) as compared with the standard drug acarbose (IC50 = 38.45 ± 0.80 & 11.12 ± 0.15 µM, respectively).
In case of α-glucosidase analogues 7 (IC50 = 9.80 ± 0.60 µM), while in case α-amylase analogue 1 (IC50 = 14.70 ± 0.40µM) show most potent inhibitory potential. Furthermore, molecular docking studies were carried out for the binding interaction of the most potent molecule-7, with the enzyme’s active site is primarily influenced by the presence of the di‑chloro group. This group enhances the electron-withdrawing (EW) effect on the aromatic ring, which strengthens hydrophobic interactions in the case of glucosidase inhibition. On the other hand, molecule-1, which contains an electron-donating group (EDG), increases the overall electronic density, thereby facilitating stronger interactions with the enzyme’s active site in the case of amylase inhibition.
{"title":"Synthesis, biological and computational analysis of indazole derivatives as alpha-glucosidase and alpha-amylase agents","authors":"Muzdalifa Murad , Hayat Ullah , Muhammad Sohail , Aleeza Imran , Fazal Rahim , Ali Umar , Muhammad Saleem Khan , Rashid Iqbal","doi":"10.1016/j.cdc.2025.101189","DOIUrl":"10.1016/j.cdc.2025.101189","url":null,"abstract":"<div><div>Indazole analogues (1–14) were synthesized, elucidated their structure by using various spectroscopic techniques like <em><sup>1</sup>HNMR, <sup>13</sup>CNMR and HREI-MS</em> and evaluated against α-glucosidase and α-amylase enzymes. <em>All derivatives demonstrated better</em> α-glucosidase and α-amylase inhibitory potential with IC<sub>50</sub> value ranging from <em>9.80 ± 0.60 to 47.20 ± 0.10</em> µM <strong>(</strong>against α-glucosidase) and 4.70 ± 0.40 to 4.70 ± 0.40 µM (against α-amylase) as compared with the standard drug acarbose (IC<sub>50</sub> = 38.45 ± 0.80 & 11.12 ± 0.15 µM<strong>,</strong> respectively)<strong>.</strong></div><div>In case of α-glucosidase analogues <strong>7</strong> (IC<sub>50</sub> = 9.80 ± 0.60 µM), while in case α-amylase analogue <strong>1</strong> (IC<sub>50</sub> = 14.70 ± 0.40µM) show most potent inhibitory potential. Furthermore, molecular docking studies were carried out for the binding interaction of the most potent molecule-<strong>7</strong>, with the enzyme’s active site is primarily influenced by the presence of the di‑chloro group. This group enhances the electron-withdrawing (EW) effect on the aromatic ring, which strengthens hydrophobic interactions in the case of glucosidase inhibition. On the other hand, molecule-<strong>1</strong>, which contains an electron-donating group (EDG), increases the overall electronic density, thereby facilitating stronger interactions with the enzyme’s active site in the case of amylase inhibition.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"57 ","pages":"Article 101189"},"PeriodicalIF":2.218,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874349","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}
The existing work demonstrated the successful preparation of hydroxyapatite (HAp)-encapsulated essential oil from citrus aurantifolia peel (EO/HAp). The hydroxyapatite was synthesized using chicken eggshell as raw material, and preparation of the hybrid material was by spray drying method. Gas chromatography-mass spectrometry analysis of EO shows that α-pinene and d-limonene are the major compounds. X-ray Diffraction and Scanning Electron Microscope analyses demonstrated the formation of pure HAp with the particle size of 89.19 nm. The FTIR analysis towards EO/HAp showed the functional groups assigned to presence of aromatic structures referred to immobilized EO. The hybrid material expressed an excellent antibacterial activity against Staphylococcus aureus and Escherichia coli.
{"title":"Antibacterial activity of encapsulated essential oil from Citrus aurantifolia peel into chicken eggshell-derived hydroxyapatite","authors":"Khodijah Maghfiroh , Is Fatimah , Habibi Hidayat , Matkli Dimas Astrianto Saputro , Suresh Sagadevan , Azlan Kamari","doi":"10.1016/j.cdc.2025.101188","DOIUrl":"10.1016/j.cdc.2025.101188","url":null,"abstract":"<div><div>The existing work demonstrated the successful preparation of hydroxyapatite (HAp)-encapsulated essential oil from citrus aurantifolia peel (EO/HAp). The hydroxyapatite was synthesized using chicken eggshell as raw material, and preparation of the hybrid material was by spray drying method. Gas chromatography-mass spectrometry analysis of EO shows that α-pinene and <span>d</span>-limonene are the major compounds. X-ray Diffraction and Scanning Electron Microscope analyses demonstrated the formation of pure HAp with the particle size of 89.19 nm. The FTIR analysis towards EO/HAp showed the functional groups assigned to presence of aromatic structures referred to immobilized EO. The hybrid material expressed an excellent antibacterial activity against <em>Staphylococcus aureus</em> and <em>Escherichia coli</em>.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"57 ","pages":"Article 101188"},"PeriodicalIF":2.218,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800478","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}
This work aimed to study and model methylparaben (MPB) adsorption on calcined Mg/Al layered double hydroxides (LDH). After the precursor LDH synthesis followed by their calcination completed, adsorption tests were carried out by studying contact time, initial MPB concentration and temperature effects. Data collected from these tests were used to model MPB adsorption mechanism, both in terms of kinetics and isotherm, using several mathematical models. Although pseudo−first−order, Elovich and Bangham models presented acceptable correlation coefficient values, those of pseudo−second−order were much better, indicating that MPB adsorption process on calcined LDH did not follow interstitial diffusion. However, adsorption process would also be limited by extra−particle transport according to Boyd model. As for adsorption isotherm modeling, correlation coefficients comparison added to separation factor (between 0 and 1) and adsorption intensity (greater than 1) calculated values, it can be retain that Langmuir and Freundlich models indicated favorable adsorption. In addition, the maximum adsorption capacity obtained through Langmuir model was 52.63 mg g−1. Furthermore, from energy point of view, Temkin model would also be suitable to describe MPB adsorption phenomenon on calcined LDH. The latter indicates that adsorption process was exothermic.
{"title":"Methylparaben adsorption on calcined layered double hydroxides: Kinetics and isotherm modeling","authors":"N'guadi Blaise Allou , Patrick Athéba , Jitu Saikia , Kidjoufol Abdoul-Aziz Soro , Aimé Serge Ello","doi":"10.1016/j.cdc.2025.101187","DOIUrl":"10.1016/j.cdc.2025.101187","url":null,"abstract":"<div><div>This work aimed to study and model methylparaben (MPB) adsorption on calcined Mg/Al layered double hydroxides (LDH). After the precursor LDH synthesis followed by their calcination completed, adsorption tests were carried out by studying contact time, initial MPB concentration and temperature effects. Data collected from these tests were used to model MPB adsorption mechanism, both in terms of kinetics and isotherm, using several mathematical models. Although pseudo−first−order, Elovich and Bangham models presented acceptable correlation coefficient values, those of pseudo−second−order were much better, indicating that MPB adsorption process on calcined LDH did not follow interstitial diffusion. However, adsorption process would also be limited by extra−particle transport according to Boyd model. As for adsorption isotherm modeling, correlation coefficients comparison added to separation factor <span><math><msub><mi>R</mi><mi>L</mi></msub></math></span> (between 0 and 1) and adsorption intensity <span><math><mi>n</mi></math></span> (greater than 1) calculated values, it can be retain that Langmuir and Freundlich models indicated favorable adsorption. In addition, the maximum adsorption capacity obtained through Langmuir model was 52.63 mg g<sup>−1</sup>. Furthermore, from energy point of view, Temkin model would also be suitable to describe MPB adsorption phenomenon on calcined LDH. The latter indicates that adsorption process was exothermic.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"57 ","pages":"Article 101187"},"PeriodicalIF":2.218,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600615","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}
In this study, we investigated structural, optical, nonlinear optical and spectroscopic properties of iron ion coordinated with three bidentate ligands based on dodecyl benzene sulfonate (DBS) using DFT and TD-DFT methods. Coordination properties between iron ion and the three bidentate ligands were studied using NBO analysis. The interactions involved in the complexation were identified according to second order perturbation analysis of the NBO Fock matrix. UV–vis absorption spectra were simulated and investigated in term of NTO analyzes. It was found that the intense absorptions occur between phenyl and metal orbitals. The results show the complex exhibits efficient hyper-Rayleigh scattering hyperpolarizability. This investigation showed the potential of this complex based on DBS as nonlinear optical candidate.
{"title":"NBO, NLO and TD-DFT study of homoleptic iron complex derived from dodecyl benzene sulfonate bidentate ligand","authors":"Houari Brahim , Djebar Hadji , Zahia Zizi , Abdelkrim Guendouzi , Mostefa Boumediene","doi":"10.1016/j.cdc.2025.101186","DOIUrl":"10.1016/j.cdc.2025.101186","url":null,"abstract":"<div><div>In this study, we investigated structural, optical, nonlinear optical and spectroscopic properties of iron ion coordinated with three bidentate ligands based on dodecyl benzene sulfonate (DBS) using DFT and TD-DFT methods. Coordination properties between iron ion and the three bidentate ligands were studied using NBO analysis. The interactions involved in the complexation were identified according to second order perturbation analysis of the NBO Fock matrix. UV–vis absorption spectra were simulated and investigated in term of NTO analyzes. It was found that the intense absorptions occur between phenyl and metal orbitals. The results show the complex exhibits efficient hyper-Rayleigh scattering hyperpolarizability. This investigation showed the potential of this complex based on DBS as nonlinear optical candidate.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"57 ","pages":"Article 101186"},"PeriodicalIF":2.218,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143579810","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}
A new series of aryl amide derivatives of pyridine-imidazo[1,2-a]pyrazine-oxazoles (15a-j) has been designed, synthesized and screened for their anticancer activity against MCF-7 (human breast cancer), A549 (human lung cancer), Colo-205 (human colon cancer) and A2780 (human ovarian cancer) cell lines by using MTT reduction assay protocol with etoposide (Etoposide) as standard drug. Among the synthesized derivatives, the compound 15a with trimethoxy electron donating substituent showed potent anticancer activity against MCF-7, A549, Colo-205, and A2780 cell lines with IC50 values of 0.03 ± 0.0043 µM; 0.02 ± 0.0077 µM; 0.12 ± 0.066 µM; and 0.17 ± 0.059 µM respectively.
{"title":"Synthesis and biological evaluation of aryl amide derivatives of pyridine-imidazo[1,2-a]pyrazine-oxazole as anticancer agents","authors":"Narendhar Reddy Vanam , Prakash Gadipelli , Jaya Shree Anireddy","doi":"10.1016/j.cdc.2024.101176","DOIUrl":"10.1016/j.cdc.2024.101176","url":null,"abstract":"<div><div>A new series of aryl amide derivatives of pyridine-imidazo[1,2-a]pyrazine-oxazoles <strong>(15a-j)</strong> has been designed, synthesized and screened for their anticancer activity against MCF-7 (human breast cancer), A549 (human lung cancer), Colo-205 (human colon cancer) and A2780 (human ovarian cancer) cell lines by using MTT reduction assay protocol with etoposide (Etoposide) as standard drug. Among the synthesized derivatives, the compound <strong>15a</strong> with trimethoxy electron donating substituent showed potent anticancer activity against MCF-7, A549, Colo-205, and A2780 cell lines with IC<sub>50</sub> values of 0.03 ± 0.0043 µM; 0.02 ± 0.0077 µM; 0.12 ± 0.066 µM; and 0.17 ± 0.059 µM respectively.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"55 ","pages":"Article 101176"},"PeriodicalIF":2.218,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143357","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}
This study presents the synthesis, molecular modelling, antibacterial, antifungal, larvicidal potential, and molecular docking studies of Ru(III) complexes derived from the Schiff bases, with six amino acids (glycine/α-alanine/phenylalanine/leucine/histidine/tryptophan) and 2‑hydroxy-1-naphthaldehyde. The chelation of the complexes has been explored using FT-IR, UV–Vis., and NMR spectral data. Furthermore, electrochemical, and magnetic studies favoured complexes' redox and coordination behaviour. The molar conductance values proved the non-electrolytic nature of the octahedral Ru(III) complexes. Comprehensive biological studies indicate that the Ru(III) complexes exhibit significant antibacterial activity against the gram-positive bacterium, Staphylococcus aureus. The complexes also exhibited enhanced larvicidal activity against Culex quinquefasciatus mosquito larvae. Correlation analysis of the larvicidal potentials has revealed the impact of the structural features on activity. The 3-D modelling of a few selected ligands and their complexes was also investigated. Molecular docking studies on the active site of different proteins also provided insights into the activities of the complexes. The results presented satisfactory -CDOCKER values for [Ru(III)-(NAA4)Cl(PPh3)2] and [Ru(III)-(NAA5)Cl(PPh3)2] suggesting a good binding affinity between the protein and the complexes.
{"title":"An insight into bactericidal, fungicidal, larvicidal and molecular docking studies of ruthenium(III) Schiff base complexes","authors":"Sindhu Yesodharan , Bini Babu Sujatha , Pooja Parvathy Rajan , Sujamol Mathunny Susamma , Athira Chempakam Janardhanan , Praveen Kumar , Selwin Joseyphus Raphael , Mohanan Kochukittan","doi":"10.1016/j.cdc.2025.101179","DOIUrl":"10.1016/j.cdc.2025.101179","url":null,"abstract":"<div><div>This study presents the synthesis, molecular modelling, antibacterial, antifungal, larvicidal potential, and molecular docking studies of Ru(III) complexes derived from the Schiff bases, with six amino acids (glycine/α-alanine/phenylalanine/leucine/histidine/tryptophan) and 2‑hydroxy-1-naphthaldehyde. The chelation of the complexes has been explored using FT-IR, UV–Vis., and NMR spectral data. Furthermore, electrochemical, and magnetic studies favoured complexes' redox and coordination behaviour. The molar conductance values proved the non-electrolytic nature of the octahedral Ru(III) complexes. Comprehensive biological studies indicate that the Ru(III) complexes exhibit significant antibacterial activity against the gram-positive bacterium, <em>Staphylococcus aureus.</em> The complexes also exhibited enhanced larvicidal activity against <em>Culex quinquefasciatus</em> mosquito larvae. Correlation analysis of the larvicidal potentials has revealed the impact of the structural features on activity. The 3-D modelling of a few selected ligands and their complexes was also investigated. Molecular docking studies on the active site of different proteins also provided insights into the activities of the complexes. The results presented satisfactory -CDOCKER values for [Ru(III)-(NAA<em><sup>4</sup></em>)Cl(PPh<sub>3</sub>)<sub>2</sub>] and [Ru(III)-(NAA<em><sup>5</sup></em>)Cl(PPh<sub>3</sub>)<sub>2</sub>] suggesting a good binding affinity between the protein and the complexes.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"55 ","pages":"Article 101179"},"PeriodicalIF":2.218,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143361","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}
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