This work reports the design and synthesis of a new series of chlorophenol-triazole hybrids (5a-h) and their multitarget biological profiling supported by complementary computational analyses. The compounds were prepared via Cu(I)-catalyzed azide-alkyne cycloaddition ("click" chemistry) and characterized by FT-IR, NMR, and elemental analysis; the solid-state structures of 5a and 5h were further confirmed by single-crystal X-ray diffraction. In vitro screening encompassed antioxidant assays (DPPH, ABTS, CUPRAC), cholinesterase inhibition (AChE and BuChE), and cytotoxicity/selectivity evaluation using Caco-2 (cancer) and HDF (normal) cells. Among the series, 5 h emerged as the lead cholinesterase inhibitor with AChE IC50 = 1.11 & micro;M and BuChE IC50 = 8.23 & micro;M, outperforming tacrine against AChE (IC50 = 1.53 & micro;M), while 5d displayed the strongest anti-proliferative effect on Caco-2 cells (IC50 = 2.60 & micro;M), comparable to methotrexate (IC50 = 2.21 & micro;M). Selectivity analysis indicated that 5h provided the highest SI value within the tested set (SI = 3.83). Antioxidant performance was most pronounced in the ABTS assay. Structure-activity trends suggested that electron-withdrawing substituents generally favored cholinesterase inhibition and cytotoxic potency within this scaffold. To rationalize these findings, in silico ADMET profiling and molecular docking were conducted, predicting drug-likeness (Lipinski compliance), high gastrointestinal absorption (up to 95.22%), and blood-brain barrier permeability. Consistent with its experimental profile, 5h exhibited the most favorable docking score (-11.3 kcal/mol) and a stabilizing interaction network within the AChE binding site. Overall, the chlorophenol-triazole framework represents a promising platform for further optimization toward multi-target bioactive agents; nevertheless, additional mechanistic and in vivo studies are required to substantiate the present in vitro observations.

The development of multifunctional small molecules capable of simultaneously modulating multiple pathological pathways represents a rational strategy in medicinal chemistry for complex disorders such as Alzheimer's disease (AD) and cancer. Herein, a novel series of methoxyphenol-based 1,2,3-triazole hybrids (5a-h) was designed and synthesized via Cu(I)-catalyzed azide-alkyne cycloaddition (CuAAC). All derivatives were fully characterized by FT-IR, 1H/13C NMR spectroscopy, and elemental analysis. Biological evaluation encompassed in vitro antioxidant screening (DPPH•, ABTS•+, and CUPRAC), acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibition (modified Ellman method), and antiproliferative activity against the PC3 prostate cancer cell line using HDF-1 healthy fibroblasts as a selectivity control. Compound 5c proved the most potent AChE inhibitor (IC50 = 1.44 ± 0.33 μM; SI = 16.77), while 5h exhibited preferential BuChE inhibition (IC50 = 11.40 ± 1.25 μM). Enzyme kinetic studies confirmed a mixed-type inhibition mechanism for both lead compounds, suggesting dual-site engagement within the cholinesterase gorge. In the antiproliferative assay, 5e and 5c surpassed the reference drug methotrexate (IC50 = 4.42 ± 0.15 μM) with IC50 values of 3.57 ± 0.11 μM and 3.89 ± 0.20 μM, respectively, alongside favorable selectivity over healthy fibroblasts. In silico ADMET profiling confirmed drug-likeness for all derivatives, and DFT calculations at the B3LYP/6-311++G(d,p) level provided electronic rationale for observed reactivity trends. Molecular docking against human AChE (PDB: 4EY7) and BuChE (PDB: 4BDS) rationalized key stabilizing interactions including π-π stacking with Trp86/Trp286 and hydrogen bonding with active-site residues. Collectively, these findings identify the methoxyphenol-triazole scaffold as a promising lead platform warranting further optimization for multitarget therapeutic applications in neurodegenerative and oncological disorders.

In response to the need for multi-target agents for complex diseases, two novel series of hydroquinone-1,2,3-triazole hybrids (5a-e and 6a-e) were synthesized to investigate their multifunctional therapeutic potential and establish clear structure-activity relationships (SAR). Biological evaluations revealed distinct and potent activities, with SAR analysis identifying exceptional lead compounds based on their molecular scaffold. The biological results highlighted a clear divergence in scaffold preference. The mono-adduct scaffold of Series 5 was found to be crucial for anticancer activity, with compound 5a exhibiting strong antiproliferative effects against Caco-2 cells (IC50 = 0.69 μM) and a high selectivity index of 26.12, outperforming Methotrexate. Conversely, the bis-adduct scaffold of Series 6 was optimal for cholinesterase inhibition. The fluoro-substituted 6d showed potent dual inhibitory activity (AChE IC50 = 1.18 μM; BuChE IC50 = 2.34 μM), superior to standard drugs. Additionally, compound 6b was identified as a notable antioxidant, with a molar potency in the ABTS assay approximately 3.2-fold greater than that of ascorbic acid. In silico studies provided a robust mechanistic rationale for these findings. Molecular docking revealed that 6d achieves its high potency by binding to both the Catalytic (CAS) and Peripheral Anionic (PAS) sites of AChE through key interactions, including a critical halogen bond. ADMET predictions further distinguished the therapeutic profiles, identifying the BBB-permeable Series 5 for potential CNS applications and the non-permeable Series 6 for peripheral targets. Overall, this study validates the hydroquinone-triazole scaffold for creating potent multi-target agents, with 5a and 6d emerging as highly promising leads for anticancer and neurodegenerative therapies, respectively, warranting further preclinical evaluation.

Novel hybrid compounds, incorporating 4-iodosulfonamide and 1,2,3-triazole units, were synthesized and characterized using FT-IR, NMR, and elemental analysis. Their antioxidant (ABTS, DPPH, Cuprac), cholinesterase inhibition (AChE, BuChE), and anticancer (Caco-2, PC3) activities were evaluated. In DPPH assays, compounds 13, 6, and 11 showed superior antioxidant activity compared to α-tocopherol and BHT. Compound 6 exhibited the highest ABTS activity, while compound 9 excelled in Cuprac assays. For cholinesterase inhibition, compounds 8 and 13 outperformed Galantamine against AChE, and compound 9 showed the strongest BuChE inhibition. Antiproliferative studies revealed compound 13's effectiveness against PC3 and compound 9 against Caco-2. Comprehensive ADMET analysis indicated favorable pharmaceutical properties, including oral absorption via the BBB and GI tract. In silico molecular docking supported these findings, confirming the therapeutic potential of these hybrid structures.

This study explores the multifaceted pharmacological potential of novel p-cresol-triazole hybrid compounds as candidates for complex diseases. A series of 1,2,3-triazole-p-cresol hybrids was synthesized via Cu(I)-catalyzed click chemistry and structurally confirmed using comprehensive spectroscopic methods and X-ray crystallography. The compounds were evaluated for their biological properties, revealing significant acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitory activities, with certain derivatives outperforming the reference drugs galantamine and donepezil. Anticancer assays identified compounds with electron-withdrawing substituents showing potent and selective cytotoxicity against the Caco-2 colon cancer cell line compared to a normal fibroblast cell line. Furthermore, antioxidant evaluations highlighted several compounds as effective radical scavengers. In silico ADMET predictions confirmed that all compounds possess favorable pharmacokinetic profiles and adhere to Lipinski's Rule of Five. Molecular docking studies provided insights into the binding interactions with AChE/BuChE active sites, corroborating the experimental findings. These results position p-cresol-triazole hybrids as promising multifunctional leads for further preclinical investigation in the context of neurodegenerative diseases and oncology.

This study aimed to synthesize novel nitrophenol-triazole hybrid molecules, investigate their biological activities (cholinesterase inhibition, antioxidant, and anticancer effects), and profile them using computational methods (molecular docking, ADMET). Eight new hybrid compounds were successfully synthesized, and the crystal structures of compounds 10a and 10g were determined by single-crystal X-ray diffraction analysis. Among the obtained compounds, derivative 10e exhibited notable cholinesterase inhibitory activity with high potency and selectivity against acetylcholinesterase (AChE), demonstrating an IC50 value of 1.56 µM. The compounds displayed promising antioxidant capacity, especially in terms of ABTS radical scavenging activity, with IC50 values ranging narrowly from 8.01 µg/mL (10a) to 8.52 µg/mL (10d). In anticancer activity evaluations, compound 10a showed noteworthy cytotoxicity against the Caco-2 cell line with an IC50 value of 1.77 µM. In silico ADMET analyses predicted that most compounds adhere to Lipinski's Rule of Five and possess a favorable profile. Molecular docking studies elucidated the binding interactions, revealing binding energies of - 10.9 kcal/mol for compound 10e with AChE and - 9.1 kcal/mol for compound 10h with BuChE.

New hybrid structures containing 4-chlorosulfonamide and 1,2,3-triazole units were designed and synthesized. Antioxidant, cholinesterase (AChE and BuChE) and anticancer activities of these hybrid structures were investigated. Especially the DPPH activity of compound 8a (IC 50 : 8.659 mu g/mL) was found to be higher than ascorbic acid (IC 50 : 4.780 mu g/mL), alpha-Tocopherol (IC 50 : 9.229 mu g/mL) and BHT (IC 50 : 7.948 mu g/mL). Compounds 8d, 8 g and 8b also had good activity values. The anticancer activities of the hybrid structures were determined using PC3 (prostate cancer) and Caco-2 (colon adenocarcinoma) cell lines. 5-Fu (IC 50 : 4.34 +/- 1.29) was used as standard. Compounds 8c (IC 50 : 3.82 +/- 1.86 mu M) for PC3 and 8 h (IC50: 6.39 +/- 1.14 mu M) for Caco-2 were found to have outstanding activity values. All synthesized compounds' AChE and BuChE inhibitory activities were determined using Galantamine as a standard. Especially 8b (IC50: 0.29 +/- 0.003 mM) had about 28 times better activity than the standard Galantamine (IC 50 : 8 +/- 0.05 mM). After a thorough examination, the ADMET properties of the molecules were found to meet the rigorous standards required for pharmaceutical applicability. Furthermore, their impressive oral absorption capability is linked to their ability to effectively navigate the blood-brain barrier and the gastrointestinal tract. In-vitro evaluations were further validated through molecular docking studies conducted in silico.

The hybrid compounds (KL1–KL3) based on Keggin polyoxometalate (POM) were synthesized from the reaction between azo-imine ligands (HL1–HL3) and Keggin-type POM. Characterizations of the obtained compounds were done by elemental analyses, FTIR, MALDI-TOF, ICP-MS, UV–vis and photoluminescence spectra. To characterize the azo-imine ligands (HL1–HL3), 1H(13C)NMR methods were also used. To obtain the Cu2+ and Pt2+ complexes (POM-complexes) of the hybrid compounds (KL1–KL3), the hybrid compounds and metal salts reacted in the C2H5OH solution. The POM-complexes were characterized by the spectroscopic and analytic methods, and then their photophysical, electrochemical and antimicrobial properties were investigated. In the UV–vis spectra of the POM based hybrid compounds KL1–KL3, while ligand-centered π–π* transitions are in the range of 333–316 nm, the charge transfer transitions (CT) observed in the range of 458–453 nm. While the emission values of KL1–KL3 compounds in DMF solution are in the range of 543–552 nm, the value of hybrid complexes shifted to the range of 570–697 nm. Antimicrobial activities of hybrid metal complexes were investigated and it was determined that all complexes showed activity against penicillium spp. Thermogravimetric analysis (TGA) studies were carried out to investigate the thermal behaviours of the metal complexes of the hybrid compounds.

In this study, we report syntheses, structural and spectroscopic characterizations, and molecular modeling of three novel triazole fused compounds: 4-((4-methoxyphenoxy)methyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole, 1-(4-isopropylphenyl)-4-((4-methoxyphenoxy)methyl)-1H-1,2,3-triazole, and 1-(4-fluorophenyl)-4-((4-methoxyphenoxy)methyl)-1H-1,2,3-triazole. Their molecular structures and intermolecular interactions were elucidated using single-crystal X-ray crystallography. The compounds crystallize in the P-1 and P21/c space groups with weak C-H center dot center dot center dot N and C-H center dot center dot center dot O interactions. Hirshfeld surface analyses revealed the complex network of intermolecular interactions, determining that in all three compounds, an average of 13 % of the packing interactions were due to hydrogen bonds, and an average of 25 % were due to C-H & sdot;& sdot;& sdot;pi interactions. Since the compounds differ from each other by only one substituent (methoxy, isopropyl, and fluorine) in their phenyl ring, their experimental infrared spectra were clarified by comparing them with the calculated ones. NMR spectroscopy was employed to examine the behavior of the compounds in solution. Conformational scans revealed that the energy differences between conformers are low, indicating potential conformations in which compounds could exist in solution. Nonlinear optical properties were calculated to evaluate the potential of the compounds for optical applications, particularly emphasizing the significantly larger values seen for two compounds compared to a reference compound. Finally, molecular electrostatic potential maps were generated to visualize the charge distribution and potential electrophilic and nucleophilic attack regions.

Eight new hybrid constructs containing a series of sulfonamide and 1,2,3-triazole units were designed and synthesized. Anticancer, antioxidant and cholinesterase activities of these hybrid structures were investigated. In our design, the Cu(I)-catalyzed click reaction between N,4-dimethyl-N-(prop-2-yn-1-yl)benzenesulfonamide (6) and aryl azides 8a-h was used. Antioxidant activity values of 9f (IC50: 229.46 +/- 0.001 mu g/mL) and 9h (IC50: 254.32 +/- 0.002 mu g/mL) hybrid structures were higher than BHT (IC50: 286.04 +/- 0.003 mu g/mL) and lower than Ascorbic acid (IC50: 63.53 +/- 0.001 mu g/mL) and alpha-Tocopherol (IC50: 203.21 +/- 0.002 mu g/mL). We determined that the cytotoxic effects of hybrid constructs 9d (IC50: 3.81 +/- 0.1084 mu M) and 9g (IC50: 4.317 +/- 0.0367 mu M) against A549 and healthy cell line (HDF) are much better than standard cisplatin (IC50: 6.202 +/- 0.0705 mu M). It was determined that the AChE inhibitory activities of all synthesized compounds were much better than Galantamine used as a standard. In particular, 9c (IC50: 13.81 +/- 0.0026 mM) had ten times better activity than the standard Galantamine (IC50: 136 +/- 0.008 mM). The ADMET properties of the molecules have been thoroughly examined and met the criteria for drug-like substances. They also have a high oral absorption rate, as they can effectively cross the blood-brain barrier and are easily absorbed in the gastrointestinal tract. In vitro experiments were confirmed by in silico molecular docking studies.Communicated by Ramaswamy H. Sarma

Abstract In this work, eight new 1,2,3-triazoles (6a–h) were synthesized from acetylenes’ “click” reaction with p-substituted azide derivatives. The structures of the compounds were characterized using standard analytical and spectroscopic methods (elemental analysis, FT-IR, 1H(13C)NMR). The anticancer, antioxidant, α-amylase, ADME, molecular docking studies of synthesized triazoles were investigated. According to α -amylase enzyme inhibition results, all compounds except 6c (IC50: 2299 μg/mL) were found to have a higher IC50 value than the standard drug acarbose (IC50: 891 μg/mL). Compound 6g (IC50: 68 μg/mL) exhibited 13 times higher activity than standard acarbose. All compounds, except 6e, have been shown to have greater DPPH radical scavenging capabilities than BHT and β-carotene standards. According to ABTS radical scavenging studies, all compounds showed higher scavenging activity than ascorbic acid and Trolox. To determine the anticancer activity of the synthesized compounds, they were screened against the Hela cell line, and the results were compared with standard cisplatin (IC50: 16.30 μg/mL). Compound 6a (IC50: 49.03 μg/mL) was determined to have moderate activity relative to cisplatin. The compounds were examined comprehensively for ADME characteristics and did not violate any drug-likeness rule. ADME data showed that all physicochemical and pharmacological parameters of the compounds remained within defined limits as specified in Lipinski's rules (RO5) and put forth a high bioavailability profile. The molecular docking findings show that all molecules have a high affinity by exhibiting polar and apolar contact with essential residues in the binding pocket of α-amylase. Communicated by Ramaswamy H. Sarma

New hybrid compounds belonging to the class of 1,4-disubstituted 1,2,3-triazoles were synthesized. The structural characterization of the synthesized compounds was performed using IR, H-1-NMR, C-13 NMR and elemental analysis techniques. Diarylketones 1a and 1b were used as starting compounds for the synthesis of triazoles. The corresponding diarylmethanol derivatives (2a,b) were obtained from reduction of ketone units with NaBH4. Oxyalkynes (3a,b) were obtained by treating the hydroxyl group with NaH in anhydrous THF and then with propargylbromide. The target hybrid structures 6a-n were obtained from the metal-catalyzed "click reaction" of the arylazide and alkyne units. The newly synthesized compounds were structurally analysed using H-1-NMR, C-13-NMR, elemental analysis, LC-MS and FT-IR. The antioxidant and anticancer activities of all compounds were investigated. It has been determined that the new hybrid structures have very good antioxidant and anticancer activities according to the standards. In particular, compounds 6b, 6h, 6i and 6j (IC50: 1.87, 12.5, 7.22, 8.04 mu M) showed excellent activity compared to standard 5-Fu (IC50: 40.89 mu M). According to the results of molecular docking of compounds 6b and 6i with the highest cancer activity, MetAP-2 was found to have a high affinity through exposed polar and apolar contacts with fundemental residues in the binding pocket. Communicated by Ramaswamy H. Sarma

In this study, a series of new hybrid molecules containing two important functional groups on the same skeleton were designed. 4-Hydroxybenzaldehyde and its two different derivatives were converted into their respective sulphonates by interacting with tosylchloride and methanesulfonyl chloride. Then, the desired molecules were synthesized by adding diethoxyphosphonate to the aldehyde group. Also, novel synthesis of hybrid compounds (4a-c and 5a-c) were tested toward some metabolic enzymes like carbonic anhydrase I and II isoenzymes (hCA I and hCA II) and acetylcholinesterase (AChE) enzyme. The synthesis of hybrid compounds (4a-c and 5a-c) showed Ki values of in range of 25.084±4.73-69.853±15.19 nM against hCA I, 32.325±1.67-82.761±22.73 nM against hCA II and 1.699±0.25 and 3.500±0.91 nM against AChE. For these compounds, compound 4c showed maximum inhibition effect against hCA I and hCA II isoenzymes and compound 5b showed maximum inhibition effect against AChE enzyme. By performing docking studies of the most active compounds for their binding modes and interactions were determined.

In this study, eight new compounds (7a-h) based on triazole compounds containing ester groups were synthesized with high yields. The structures of the synthesized compounds (7a-h) were elucidated by various spectroscopic methods (element analysis, FT-IR, 1H-(13C) NMR). Antioxidant, anticancer, and α-amylase enzyme inhibition activities of synthesized new triazole derivatives were carried out, and the effects of different groups on the activity were investigated. When the determined antioxidant properties of the compounds were examined, all synthesized compounds showed a moderate radical scavenging effect against radicals depending on the concentration (6.25-200 g/mL). All compounds except the three derivatives were found to have higher IC50 values than the standard drug acarbose (IC50: 891 μg/mL) according to the α-amylase enzyme inhibition results. Compound 7g (IC50: 50 g/mL) was discovered to have nearly eighteen (18) times the activity of the conventional medication acarbose (IC50: 891 μg/mL). Compounds synthesized for anticancer activity studies were screened against the Hela cell line, and the results were compared with standard cis-platinum (IC50: 16.30 μg/mL). Compound 7g (IC50: 19.78 μg/mL) was found to have almost the same activity as cis-platinum. Using Qikprop, the compounds were thoroughly tested for ADME qualities, and none violated any drug similarity standards. According to ADME data, whole physicochemical drug-likeness parameters of molecules remained within defined ranges as stipulated in the Lipinski rules (RO5) and revealed a high bioavailability profile. The molecular docking results with 2QV4 and 4GQR alpha-amylase enzymes demonstrated that all molecules have a high affinity, indicating polar and apolar interaction with critical amino acids in the α-amylase binding pocket.

Currently, there are many types of cancer, and the search for new anticancer drugs for these types is ongoing. New agents, such as natural compounds, small organic molecules, are being tested for their killing power against these cancer cells due to their anticancer activity. Promising results obtained in hybrid structures containing different pharmacophore units with known activities have made these structures popular. In the presented study, a number of new hybrid structures containing diarylmethanol and 1,2,3triazole units were synthesized. The newly synthesized compounds were structurally analyzed using H-1 NMR, C-13 NMR, elemental analysis and FTIR. The antioxidant and in vitro anticancer activities of all compounds were investigated. It has been determined that the new hybrid structures have very good antioxidant and anticancer activities according to the standards. In particular, compounds 6b, 6h, 6i and 6j (IC50 : 1.87, 12.5 7.22, 8.04 mu g/mL) showed excellent in vitro anticancer activity compared to standard 5-Fu (IC50 : 40.89 mu g/mL). The molecular docking results showed that compounds 6e and 6i have a high affinity by exposed polar and apolar contacts with fundamental residues in the binding pocket of MetAP-2. (c) 2022 Elsevier B.V. All rights reserved.

In this work, 5-(4-aminophenyl)-10,15,20-tris(4-sulfonatophenyl)porphyrin trisodium salt was reacted with 4-R-2,6-diformyl phenol (R: -Me, -Et or -(t)butyl) to obtain dimeric porphyrin-Schiff base ligands as their sodium salts [Na-6(H5L1)-Na-6(H5L3). The Mn3+, Cu2+, and Zn2+ complexes of the water-soluble porphyrin-Schiff base ligands were also prepared, and their structures were characterized by the spectroscopic and analytical methods. The ligands exhibited H or J-aggregates with the change in pH. The water-soluble ligands showed reversible diffusion-controlled redox processes involving the pi-ring system of the porphyrin. The chemosensor properties of the ligands Na-6(H5L1)-Na-6(H5L3) towards cations or anions were studied by colorimetric and spectrophotometric methods. Na-6(H5L1) showed selective sensing abilities towards SO42- and Cu2+, while Na-6(H5L3) has selectivity for I-, Ag+, and Co2+ ions. The ligands were also tested as a fluorimetric probes for the detection of nitro-aromatic compounds [nitrobenzene (NB), 2,4-dinitrophenol (DNP) and 2,4,6-trinitrophenol (TNP)]. Na-6(H5L2) exhibits selective and sensitive sensing abilities for nitrobenzene with high quenching constants (K-sv = 3.80 x 10(6) M-1) and low detection limit (LOD = 0.0091 mu M).

In this study, propargyl compounds were synthesized from 4-hydroxybenzaldehyde and 3-methoxy-4-hydroxybenzaldehyde (2a-2b ). As a result of click reactions of synthesized propargyl compounds (2a-b ) with organic azides (4a-4e), carbonyl compounds (5a-5h) having 1,2,3-triazole skeleton were obtained. The structures of the synthesized compounds were illuminated by FTIR, H-1/C-13 NMR spectroscopies and elemental analyses. Antioxidant and anti-cancer and alpha-amylase enzyme inhibition studies of the synIthesized compounds were carried out, and the effects of different functional groups in the compounds on the activity were investigated. When the results of the alpha-amylase enzyme inhibition studies of the synthesized compounds were compared with the reference drug acarbose (IC50: 891 mu g/mL), it was de-termined that all compounds (IC50: 165-1471 mu g/mL) showed higher activity than acarbose, except for compounds 5a and 5c . In particular, compound 5 g (IC50: 165 mu g/mL) was found to have approximately 5.5 times higher activity than acarbose. When the DPPH center dot radical scavenging studies were examined, all compounds showed a higher activity than the standard BHT and beta-carotene. According to ABTS center dot(+) radical scavenging activity results, all compounds showed more effective activity than Ascorbic acid, and Trolox used as standard. Compound 5a showed approximately the same scavenging effect with beta-carotene and BHT. Compounds were also screened for anti-cancer activities against the HeLa cell line. According to the results, 5c (IC50: 50.12 mu g/mL) and 5 h (IC50: 57.07 mu g/mL) exhibit moderate antitumor activity compared to cis-platin against the HeLa cell line. The molecules have been studied in detail for their ADME proper-ties and have not violated any drug-likeness rules. In addition, they exhibited a high oral bioavailability profile, as their BBB (Blood Brain Barrier) penetration and GI (gastrointestinal) absorption properties were favorable. Molecular docking results show that all compounds have a high affinity for the active site of alpha-amylase. (C) 2021 Elsevier B.V. All rights reserved.

Four new diarylmethylamine imine compounds (5a-5d) were prepared in order to examine their DNA binding properties, antimicrobial activity and molecular docking. The compounds were characterized by the common spectroscopic and analytic methods. Furthermore, solid-state structure of compounds 5a and 5c were determined by single-crystal X-ray diffraction studies. The compounds were then investigated for their DNA binding properties employing UV absorption, fluorescence spectroscopy under the physiological pH condition Tris-HCl buffer at pH 7.4. The compounds 5a-5d showed moderate binding constants with Kb values of 3.56 ± 0.3 × 104, 2.18 ± 0.2 × 105, 1.44 ± 0.3 × 105 and 2.56 ± 0.3 × 104 M-1, respectively. The molecular dockings were performed to investigate the ligand-DNA interactions. The in-silico DNA-compound interaction studies showed that the compounds interact with DNA in groove binding mode. Antimicrobial activity studies of imine compounds were tested against E. coli as bacteria, S. typhimurium, S. aureus, B. cereus, B. subtilis, and C. albicans as fungi. While all compounds show moderate activity against bacteria, no activity against fungi has been investigated.Communicated by Ramaswamy H. Sarma.

This manuscript describes the synthesis, characterization, antioxidant and anticancer activities of the six 1,2,3-triazole derivatives (7a, 7b, 8a, 8b, 9a and 9b) containing a 1,4-disubstitue. All compounds were characterized by 1H (13C) NMR, FTIR spectroscopies and elemental analysis. The crystal structures of triazole derivatives (7b, 8a, and 9a) were studied by X-ray diffraction studies. The compounds were screened for their radical scavenging capabilities and the compounds showed comparable antioxidant activities to standard antioxidants. Moreover, the compounds were tested for their cytotoxicity profiles against Hela cancer cell line. Compounds 7a (IC50 values 10.8 μg/mL), 7b (IC50 values 8.8 μg/mL), and 8a (IC50 values 11.7 µg/mL) showed considerable anticancer activity against Hela cell line.

In this work, the inhibitory effect of some symmetric sulfamides derived from phenethylamines were determined against human carbonic anhydrase (hCA) I, and II isoenzymes, and compared with standard compound acetazolamide. IC50 values were obtained from the Enzyme activity (%)‐[Symmetric sulfamides] graphs. Also, Ki values were calculated from the Lineweaver‐Burk graphs. Some symmetric sulfamides compounds (11–18) demonstrated excellent inhibition effects against hCA I, and II isoenzymes. These compounds demonstrated effective inhibitory profiles with IC50 values in ranging from 21.66–28.88 nM against hCA I, 14.44–30.13 nM against hCA II. Among these compounds, the best Ki value for hCA I (Ki: 8.34±1.60 nM) and hCA II (Ki: 16.40±1.00 nM) is compound number 11. Besides, the IC50 value of acetazolamide used as a standard was determined as hCA I, hCA II 57.75 nM, 49.50 nM, respectively. Moreover, in silico ADME‐Tox study showed that all synthesized compounds (11–18) had good oral bioavailability in light of Jorgensen's rule of three, and of Lipinski's rule of five.