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Öğe 1,3-dipolar cycloaddition reactions of the compound obtaining from cyclopentadiene-PTAD and biological activities of adducts formed selectively(Wiley, 2021) Yavari, Mirali Akbar; Taslimi, Parham; Bayrak, Çetin; Taşkın-Tok, Tuğba; Menzek, AbdullahAfter known adduct (4) was synthesized by cycloaddition reaction of cyclopentadiene with 4-phenyl-1,2,4-triazoline-3,5-dione, seven new isoxazoline derivatives were synthesized from reactions of 4 with corresponding oximes prepared from benzaldehyde derivatives in the existence of the aqueous NaOCl in CH2Cl2 at 0 degrees C-RT via nitrile oxides. Four new pyrazoline derivatives were also synthesized from reactions of 4 with corresponding prepared reagents via nitrile imines. Selectively, each of all isoxazole and pyrazoline derivatives was synthesized by 1,3-dipolar cycloaddition reactions of compound 4 with the corresponding reagents. Based on the results of their biological activity analyses, K-i values for acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and alpha-glucosidase (alpha-Gly) enzymes were obtained in this range 32.15 +/- 5.73-107.44 +/- 19.52 22.57 +/- 4.30-186.07 +/- 23.51, and 69.08 +/- 8.54-528.07 +/- 38.46 nM, respectively. Besides that, these compounds were subjected to molecular docking to describe the interaction against AChE, BChE, and alpha-Gly enzymes in which important interactions were visualized and evaluated with residues of the binding region in each target enzyme.Öğe Biology-oriented drug synthesis and evaluation of secnidazole esters as novel enzyme inhibitors(Wiley, 2021) Ansari, Muhammad A.; Saad, Syed M.; Khan, Khalid M.; Salar, Uzma; Taslimi, Parham; Taskin-Tok, Tuğba; Saleem, Faiza; Jahangir, SajidThe identification of novel compounds that can inhibit physiologically and metabolically important drug targets or enzymes has prime importance in medicinal chemistry. With this aim, a range of secnidazole esters 1–30 were synthesized under the heading of biology-oriented drug synthesis by the 1,1?-carbonyldiimidazole-mediated coupling reaction between secnidazole and varyingly benzoic acid derivatives. All compounds were screened for inhibitory activity against human carbonic anhydrase (hCA) I and II, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and ?-glucosidase. The results indicate that all the synthesized compounds showed potent inhibitory activities against all targets, as compared to the standard inhibitors, revealed by IC50 values. Ki values of the secnidazole derivatives 1–30 for hCA I, hCA II, AChE, BChE, and ?-glucosidase enzymes were obtained in the ranges of 47.37–190.74, 44.38–198.21, 12.14–68.37, 8.04–61.53, and 7.78–45.91?nM, respectively. To assess the enzyme–ligand interactions, the optimized most active compounds 2, 3, 8, 9, 14, 17, and 23 were subjected to molecular docking studies with modeled AChE, BChE, hCA I, hCA II, and ?-glucosidase enzymes, where several important and key interactions were monitored with amino acid residues of each target enzyme.Öğe Cytotoxic effect, spectroscopy, DFT, enzyme inhibition, and moleculer docking studies of some novel mesitylaminopropanols: antidiabetic and anticholinergics and anticancer potentials(Elsevier, 2021) Khalilov, Ali N.; Tüzün, Burak; Taslimi, Parham; Taş, Ayça; Tunçbilek, Zuhal; Çakmak, Neşe Keklikçioğlu?-Amino alcohols (2–4) used in this study were re-synthesized in accordance with our previous study. All compounds were characterized by the combination of NMR, UV–Vis, IR experimental and theoretical spectral data. Then, the cytotoxic activity studies of the molecules on SH-SY5Y and L-929 cell lines showed that compound 2 has the highest activity on SH-SY5Y cells. Afterwards, the inhibition properties of these derivatives were tested toward acetylcholinesterase (AChE) and ?-Glycosidase (?-Gly) enzymes. The studied molecules were optimized on B3LYP, HF, M062X level 3–21 g, 6–31 g, and SDD basis sets. Molecular docking calculations were made to determine the biological activity values of the amino alcohols against the enzymes. Finally, the drug properties of molecules were investigated by ADME/T analysis. © 2021 Elsevier B.V.Öğe Cytotoxicity effects and biochemical investigation of novel tetrakis-phthalocyanines bearing 2-thiocytosine moieties with molecular docking studies(Elsevier, 2022) Günsel, Armağan; Yıldırım, Aslı; Taslimi, Parham; Erden, Yavuz; Taşkın-Tok, TuğbaIn this study, the novel 3-(4-aminopyrimidin-2-ylthio) phthalonitrile (1) as starting material was synthesized and its molecular structure was verified by the experiment of single crystal X-ray diffraction, and it was first brought to the literature. Then, its non-peripherally tetra-substituted phthalocyanines (2,3) and the methylated derivatives (2a,3a) containing cytosine derivative were synthesized herein for the first time. All the compounds used were characterized with various spectroscopic methods such as UV–Vis, FT-IR, 1H NMR, 13C NMR and MALDI-TOF MS by obtaining highly satisfactory results. The acetylcholinesterase inhibitor compounds recorded as important therapeutic drugs for the therapy of Alzheimer's disease. So, these novel phthalocyanines effectively inhibited acetylcholinesterase enzyme, with Ki values in the range of 31.75 ± 5.72 to 107.15 ± 12.67 µM. For this enzyme, IC50 values were obtained in the range of 3.41 ± 0.78 to 10.08 ± 2.65 µM. For ?-glycosidase enzyme, the most effective Ki values of (3) and (3a) were found as 3.41 ± 0.78 and 5.32 ± 1.34 µM, respectively. We used 50 µL substrates for the acetylcholine esterase and ?-glycosidase enzymes and 20 µL enzymes. For AChE, we used distilled water and buffer 800 µL and 100 µL, respectively. Also, we pipetted 500 µL and 300 µL for ?-glycosidase and examined the activities. Indeed, the most potent phthalocyanines against both enzymes were recorded for the purpose to investigate interaction modes of these compounds in the active site of the target enzyme. After treatment of compounds, viability was reduced by approximately 25% in cancer cell lines. The cytotoxicity potential of these phthalocyanines against human breast, colon, and prostate cancers demonstrated that these compounds had normal cytotoxic effects. © 2022 Elsevier B.V.Öğe Fatty acid composition, enzyme inhibitory effect, antioxidant and anticancer activity of extract from Saponaria prostrata WILLD. subsp. anatolica HEDGE(Elsevier, 2021) Erdoğan, Mehmet Kadir; Geçibesler, İbrahim Halil; Yapar, Yakup; Gündoğdu, Ramazan; Kırıcı, Mahinur; Behçet, Lütfi; Taslimi, ParhamThis study attempts to evaluate the antioxidant, enzyme inhibitory, and anticancer properties as well as fatty acid compositions of endemic Saponaria prostrata WILLD. subsp. anatolica HEDGE. The gas chromatography-mass spectrometry (GC-MS) was used to determine the fatty acid content of methanol: dichloromethane extract from S. prostrata subsp. anatolica (SPA). Enzymatic activity was measured against acetylcholinesterase, butyrylcholinesterase and ?-glucosidase. DPPH (2,2-diphenyl-1-picrylhydrazyl) free radical scavenging activity and Ferric reducing antioxidant power assay (FRAP) were conducted to antioxidant properties. The anticancer effect of SPA on human MCF-7 breast cancer and human HCT116 colorectal cancer cell line was evaluated by WST-1 cell viability assay, colony formation assay and wound healing assay. In addition, human VEGF Elisa method was used to determine the anti-angiogenic effect, and the quantitative real-time PCR (qRT-PCR) method on p53, Bax and Bcl-2 mRNA levels were used to evaluate apoptosis. While high amounts of palmitic acid (40.8%), linoleic acid (17.75%) and ?-linolenic acid (16.84%) were detected in the SPA, the total amount of unsaturated fatty acid (51.34%) was higher than the total amount of saturated fatty acid (48.66%). SPA displayed the most promising acetylcholinesterase (AChE), butyrylcholinesterase (BuChE) and ?-glycosidase (AG) inhibitory activities (AChE: IC50: 18.03 µg/mL, BuChE: IC50: 44.24 µg/mL and AG: IC50: 210.85 µg/mL). The half maximum inhibitory concentration (IC50) of SPA in MCF-7 and HCT116 cells was determined as 259.79 µg/mL and 97.24 µg/mL, respectively. In addition, it was determined that SPA suppresses colony formation and wound closure, and suppresses angiogenesis as well as triggering apoptosis at a significant level. It is true that endemic S. prostrata subsp. anatolica is a potential source of functional food ingredients, but more analytical and in vivo experiments are needed to explore further secondary metabolite diversity and pharmacological properties.Öğe Improvement of photochemical and enzyme inhibition properties of new BODIPY compound by conjugation with cisplatin(Elsevier, 2022) Can Karanlık, Ceren; Karanlık, Gürkan; Taslimi, Parham; Erdoğmuş, AliIn this study, new BODIPY complexes were synthesized, characterized and investigated for their some metabolic enzyme inhibition and photophysicochemical properties. BODIPY central core unit was synthesized by using conventional method followed by Suzuki-Miyaura Cross-Coupling reaction. After converting the obtained compound into the diiodinated derivative in the presence of HIO3/I2, quaternization of BODIPY derivative was achieved with cisplatin [cis-PtCl(NO3)(NH3)2] over the pyridine segment. Characterizations of all intermediates and the target compound were determined by 1H-NMR, 13C-NMR and MS spectroscopic methods. The potentials of the synthesized compounds in photodynamic therapy applications were determined by calculating the fluorescence, singlet oxygen and photodegradation quantum yields. Also, all complexes were screened for human carbonic anhydrase I, II (hCAs I and II), acetylcholinesterase (AChE), butyryl cholinesterase (BChE), and ?-glucosidase inhibitory activities. Results indicated that all the synthesized complexes exhibited potent inhibitory activities against standard inhibitors, revealed by IC50 values. © 2022 Elsevier LtdÖğe In vitro cytotoxic effects, in silico studies, some metabolic enzymes inhibition, and vibrational spectral analysis of novel ?-amino alcohol compounds(Elsevier B.V., 2023) Taş, Ayça; Tüzün, Burak; Khalilov, Ali N.; Taslimi, Parham; Ağbektaş, Tuğba; Çakmak Keklikçioğlu, NeşeIn this study, an efficient single-step method for the preparation of ?-amino alcohols (1–3) in aqueous media was applied. The aim was to investigate the cytotoxic activity of Compounds 1, 2 and 3 in neuroblastoma SH-SY5Y cell line and mouse fibroblast L-929 cell lines. Cytotoxic activities of compounds 1, 2 and 3 in this cell lines were also determined by MTT method. Cells were incubated with different concentrations of Compound 3 showed the highest cytotoxic activity in SHY5Y cells at an IC50 dose of 13.01±0.87 µM at 72 h compared to other compounds. Compound 3 was determined to have lower cytotoxic activity in L-929 cells. The chemical activities of the molecules against the B3LYP, HF, M062X level 3–21 g, 6–31 g, and SDD basis set with the Gaussian package program and biologically against the adenosine A(2A) receptor (PDB ID: 3PWH and 5NM4) proteins for neuroblastoma tumors cell with the Maestro Molecular modeling platform by Schrödinger were compared. Both experimental and theoretical NMR, UV–vis, and IR spectra of the studied molecules were compared. ADME/T analysis was performed to examine the drug properties of the molecules. Finally, these assayed for their activities against metabolic enzymes acetylcholinesterase and ?-glucosidase. The most potent compounds against AChE were order compounds 3, 2 and 1 with Ki values of 35.88±6.61, 43.75±8.28, and 45.34±3.50 µM against AChE, respectively. The results indicated that all the synthesized compounds exhibited excellent inhibitory activities against mentioned enzymes as compared with standard inhibitors. These inhibitors may be candidates for drug design.Öğe Novel tetrakis-phthalocyanines bearing pyrimidine derivative: crystal XRD analysis, enzyme inhibition, molecular docking, and anticancer effects(Taylor & Francis Online, 2021) Günsel, Armağan; Yazar, Bilge; Taslimi, Parham; Erden, Yavuz; Taşkın-Tok, Tuğba; Pişkin, HasanIn this study, the novel 4-(4-Aminopyrimidin-2-ylthio) phthalonitrile (1) as starting material was synthesized and its 3D structure was verified by the single crystal X-ray diffraction experiment. Then, its peripherally tetra-substituted phthalocyanines (2,3) and the methylated derivatives (2a,3a) containing pyrimidine derivative were synthesized. All these newly synthesized compounds were characterized with various spectroscopic methods such as UV-Vis, FT-IR, 1H-NMR, 13C-NMR and MALDI-TOF MS by obtaining satisfactory results. In addition, these novel phthalocyanines effectively inhibited acetylcholinesterase enzyme, with Ki values in the range of 10.43 ± 2.38 to 41.70 ± 9.32 µM. For the related enzyme, the IC50 values were obtained in the range of 11.68 to 44.28 µM. For ?-glycosidase enzyme the most effective Ki values of (3a) and (2) were with Ki values of 92.87 ± 10.70 and 95.18 ± 17.83 µM, respectively. Indeed, the most potent phthalocyanines against both enzymes were recorded for the purpose of investigating interaction modes of these complexes in the active site of the target enzyme. The cytotoxicity potential of these phthalocyanines against human breast, colon, and prostate cancers demonstrated that these compounds had normal cytotoxic effects.Communicated by Ramaswamy H. Sarma.Öğe Potential thiosemicarbazone-based enzyme inhibitors: assessment of antiproliferative activity, metabolic enzyme inhibition properties, and molecular docking calculations(2022) Yakan, Hasan; Koçyiğit, Ümit M.; Muğlu, Halit; Ergül, Mustafa; Erkan, Sultan; Güzel, Emre; Taslimi, Parham; Gülçin, İlhamiA new series of thiosemicarbazone derivatives (1-11) were prepared from various aldehydes and isocyanates with high yields and practical methods. The structures of these compounds were elucidated by Fourier transform infrared, 1 H-nuclear magnetic resonance (NMR), 13 C-NMR spectroscopic methods and elemental analysis. Cytotoxic effects of target compounds were determined by 2,3-bis-(2-methoxy-4-nitro-5-sulfophenyl)-2H-tetrazolium-5-carboxanilide assay and compound 1 showed significant cytotoxic activity against both MCF-7 and MDA-MB-231 cells, with half-maximal inhibitory concentration values of 2.97 ?M and 6.57 ?M, respectively. Moreover, in this study, the anticholinergic and antidiabetic potentials of these compounds were investigated. To this aim, the effect of the newly synthesized thiosemicarbazone derivatives on the activities of acetylcholinesterase (AChE) and ?glycosidase (?-Gly) was evaluated spectrophotometrically. The title compounds demonstrated high inhibitory activities compared to standard inhibitors with Ki values in the range of 122.15-333.61 nM for ?-Gly (Ki value for standard inhibitor = 75.48 nM), 1.93-12.36 nM for AChE (Ki value for standard inhibitor = 17.45 nM). Antiproliferative activity and enzyme inhibition at the molecular level were performed molecular docking studies for thiosemicarbazone derivatives. 1M17, 5FI2, and 4EY6, 4J5T target proteins with protein data bank identification with (1-11) compounds were docked for anticancer and enzyme inhibition, respectively.Öğe Quinoline-based promising anticancer and antibacterial agents, and some metabolic enzyme inhibitors(Wiley-VCH Verlag, 2020) Ökten, Salih; Aydın, Ali; Koçyiğit, Ümit Muhammet; Çakmak, Osman; Erkan, Sultan; Andaç, Ahmet Cenk; Taslimi, Parham; Gülçin, İlhamiA series of substituted quinolines was screened for their antiproliferative, cytotoxic, antibacterial activities, DNA/protein binding affinity, and anticholinergic properties by using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide cell proliferation, lactate dehydrogenase cytotoxicity, and microdilution assays, the Wolfe–Shimmer equality method, the Ellman method, and the esterase assay, respectively. The results of the cytotoxic and anticancer activities of the compounds displayed that 6-bromotetrahydroquinoline (2), 6,8-dibromotetrahydroquinoline (3), 8-bromo-6-cyanoquinoline (10), 5-bromo-6,8-dimethoxyquinoline (12), the novel N-nitrated 6,8-dimethoxyquinoline (13), and 5,7-dibromo-8-hydroxyquinoline (17) showed a significant antiproliferative potency against the A549, HeLa, HT29, Hep3B, and MCF7 cancer cell lines (IC50 = 2–50 ?g/ml) and low cytotoxicity (?7–35%) as the controls, 5-fluorouracil and cisplatin. The compound–DNA linkages are hyperchromic or hypochromic, causing variations in their spectra. This situation shows that they can be bound to DNA with the groove-binding mode, with Kb value in the range of 2.0 × 103–2.2 × 105 M–1. Studies on human Gram(+) and Gram(?) pathogenic bacteria showed that the substituted quinolines exhibited selective antimicrobial activities with MIC values of 62.50–250 ?g/ml. All tested quinoline derivatives were found to be effective inhibitors of acetylcholinesterase (AChE) and the human carbonic anhydrase I and II isoforms (hCA I and II), with Ki values of 46.04–956.82 nM for hCA I, 54.95–976.93 nM for hCA II, and 5.51–155.22 nM for AChE. As a result, the preliminary data showed that substituted quinolines displayed effective pharmacological features. Molecular docking studies were performed to investigate the binding modes and interaction energies for compounds 2–17 with AChE (PDB ID: 4EY6), hCA I (PDB ID: 1BMZ), and hCA II (PDB ID: 2ABE).Öğe Silver N-heterocyclic carbene complexes bearing fluorinated benzyl group: synthesis, characterization, crystal structure, computational studies, and inhibitory properties against some metabolic enzymes(WILEY, 2021) Bal, Selma; Demirci, Özlem; Şen, Betül; Taşkın Tok, Tuğba; Taslimi, Parham; Aktaş, Aydın; Gök, Yetkin; Aygün, Muhittin; Gülçin, İlhamiA series of the silver N-heterocyclic carbene (NHC) complexes have been synthesized from the reactions between benzimidazolium salts bearing fluorinated benzyl group and Ag2O via the deprotonation method. All Ag(I)NHC complexes were characterized by known spectroscopic techniques (H-1 nuclear magnetic resonance [NMR], C-13 NMR, and Fourier transform infrared [FT-IR]) and elemental analysis. The molecular structures of the two complexes were unambiguously elucidated through single-crystal X-ray diffraction analysis. Namely, X-ray studies show that the coordination geometry around the Ag(I) atom in the case of complex 2c is revealed to be almost linear with C-Ag-Cl angle, whereas in complex 2e, it appears as a nonlinear structure. The inhibitory profiles of these new complexes are investigated on some metabolic enzymes. Representatively, the most potent complex against human carbonic anhydrase isoenzymes I and II (hCAs I and II), 2d, was 1.8 times more potent than standard inhibitor acetazolamide against hCAs I and II. On the other hand, complexes 2c and 2b as most potent compounds against both cholinesterase enzymes was around 5 and 1.6 times more potent than tacrine against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), respectively. The most active alpha-glucosidase inhibitor 2d had similar activity to acarbose as a standard inhibitor. Furthermore, it confirms its in vitro studies as a result of molecular docking studies for each enzyme with (i) binding energy and inhibition constant values and (ii) the definition of the best conformation and nonbonding interactions of the related complexes (2b, 2c, and 2d) against the different target proteins.Öğe Sulfonamide-phosphonate hybrids as new carbonic anhydrase inhibitors: In vitro enzymatic inhibition, molecular modeling, and ADMET prediction(Elsevier B.V., 2023) Zareei, Samira; Mohammadi-Khanaposhtani, Maryam; Adib, Mehdi; Mahdavi, Mohammad; Taslimi, ParhamIn the presented work, we report the synthesis of a new series of sulfonamide-phosphonate hybrids 4a-m. These newly synthesized compounds were assessed for their inhibitory effects toward two human carbonic anhydrase isoforms I and II (hCA I and II). These examined isoforms were as well inhibited by the most of prepared sulfonamide-phosphonates in comparison to standard inhibitor acetazolamide. Obtained data exhibited that compounds 4b-m with Ki values in the range of 8.11–48.08 nM were more potent than standard drug acetazolamide with Ki value of 64.52 Nm against hCA I. Moreover, all the synthesized compounds (Ki values = 7.08–64.24 nM), with the exception of compound 4b, were more potent than acetazolamide (Ki value = 75.36) against hCA II. In particular, sulfonamide-phosphonates 4l and 4j, respectively, with substituents 5?chloro-2-nitro and 2,3-dichloro emerged as the most potent hCA inhibitors. Thereafter, the molecular docking of compounds 4l and 4j at hCA I and II active sites was performed and the obtained results revealed that these compounds interacted whit the important amino acids of the active site. Finally, the predicted parameters of Lipinski's rule of five, ADME, and toxicity analysis showed that compounds 4l and 4j had good drug-likeness and acceptable physicochemical properties. Therefore, the hybridization of the sulfonamide and phosphonate moieties could be promising strategy for achieve to potent lead compounds for inhibition of hCA.Öğe Synthesis and evaluation of novel xanthene-based thiazoles as potential antidiabetic agents(WILEY-V C H VERLAG GMBH, 2022) Naseem, Saira; Shafiq, Zahid; Taslimi, Parham; Hussain, Saghir; Taşkın Tok, Tuğba; Kısa, Dursun; Saeed, Aamer; Temirak, Ahmed; Tahir, Muhammad N.; Rauf, Khawar; El-Gokha, AhmedA series of xanthene-based thiazoles was synthesized and characterized by different scpectroscopic methods, i.e. Proton nuclear magnetic resonance (H-1 NMR), carbon nuclear magnetic resonance (C-13 NMR), infrared spectroscopy, carbon hydrogen nitrogen analysis, and X-ray crystallography. The inhibition potencies of 18 newly synthesized thiazole derivatives were investigated on the activities of acetylcholinesterase (AChE), butyrylcholinesterase (BChE), alpha-amylase (alpha-Amy), and alpha-glycosidase (alpha-Gly) enzymes in accordance with their antidiabetic and anticholinesterase ability. The synthesized compounds have the highest inhibition potential against the enzymes at low nanomolar concentrations. Among the 18 newly synthesized molecules, 3b and 3p were superior to the known commercial inhibitors of the enzymes and have a much more effective inhibitory potential, with IC50: 2.37 and 1.07 nM for AChE, 0.98 and 0.59 nM for BChE, 56.47 and 61.34 nM for alpha-Gly, and 152.48 and 124.84 nM for alpha-Amy, respectively. Finally, the optimized 18 compounds were subjected to molecular docking to describe the interaction between thiazole derivatives and AChE, BChE, alpha-Amy, and alpha-Gly enzymes in which important interactions were monitored with amino acid residues of each target enzyme.Öğe Synthesis, biological activity and docking calculations of bis-naphthoquinone derivatives from Lawsone(Academic Press Inc., 2021) Riaz, Muhammad Tariq; Yaqub, Muhammad; Shafiq, Zahid; Ashraf, Abida; Khalid, Muhammad Umar; Taslimi, Parham; Taş, Recep; Tüzün, Burak; Gülçin, İlhamiSome metabolic enzyme inhibitors can be used as Multi-target-Directed-Ligands (MTDL) in Medicinal chemistry therefore, synthesis and determination of alternative inhibitors are essential. In this study, novel bis-napthoquinone derivatives (5a-o) were synthesized through a multi-component cascade reaction of two molecules of 2-hydroxy-1,4-naphthoquinone with an aromatic aldehyde in basic media using triethylamine as a catalyst. This novel heterocyclic derivatives (5a-o) are applied to inhibit the carbonic anhydrase (hCA I and hCA II) isoform in low levels of nano molecules with Ki values exist between 4.62 ± 1.01 to 70.45 ± 9.03 nM for hCA I and for hCA II which is physiologically dominant Kis values are in the range of 5.61 ± 1.04 to 73.26 ± 10.25 nM. Further these novel derivatives (5a-o) efficiently inhibit AChE with Ki values in the range of 0.13 ± 0.02 to 3.16 ± 0.56 nM. The compounds are also applied for BChE with Ki values varying between 0.50 ± 0.10 to 9.23 ± 1.15 nM. For ?-glycosidase, the most efficient Ki values of 5e and 5f are 76.14 ± 9.60 and 95.27 ± 12.55 nM respectively. Finally, molecular docking calculations against enzymes (acetylcholinesterase, butyrylcholinesterase, and the human carbonic anhydrase I and II) are compared using biological activities of heterocyclic derivatives. After these calculations, an ADME/T analysis is performed to study the future medicinal use of heterocyclic derivatives from lawsone.
