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Bioorganic Chemistry

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https://www.readbyqxmd.com/read/28527381/enantioselectivity-of-haloalkane-dehalogenase-linb-on-the-degradation-of-1-2-dichloropropane-a-qm-mm-study
#1
Xiaowen Tang, Ruiming Zhang, Yanwei Li, Qingzhu Zhang, Wenxing Wang
The hydrolysis dechlorination mechanism of a chiral organochlorinepollutant, 1,2-dichloropropane (DCP), catalyzed by haloalkane dehalogenase LinB has been investigated by using a combined quantum mechanics/molecular mechanics method. LinB was confirmed to be enantioselective towards the catabolism of the racemic mixture. Based on the SN2 nucleophilic substitution mechanism, the dechlorination process was identified as the rate-determining step in LinB-catalyzed degradation of 1,2-dichloropropane, the Boltzmann-weighted average potential barrier of which is 18...
May 12, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28521172/hetarylcoumarins-synthesis-and-biological-evaluation-as-potent-%C3%AE-glucosidase-inhibitors
#2
Faryal Chaudhry, Shahnaz Choudhry, Rahila Huma, Muhammad Ashraf, Mariya Al-Rashida, Rubina Munir, Ramsha Sohail, Bakhat Jahan, Munawar Ali Munawar, Misbahul Ain Khan
In search of better α-glucosidase inhibitors, a series of novel hetarylcoumarins (3a-3j) were designed and synthesized through a facile multicomponent route where p-toluenesulfonic acid (PTSA) was explored as an efficient catalyst. These new scaffolds were further evaluated for their α-glucosidase inhibition potentials. All the derivatives exhibited good to excellent results which were comparable or even better than of standard drug acarbose. Of these compounds, a dihalogenated compound 3f was found to be the most effective one with IC50: 2...
May 10, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28505547/synthesis-of-indole-analogs-as-potent-%C3%AE-glucuronidase-inhibitors
#3
Mohd Syukri Baharudin, Muhammad Taha, Syahrul Imran, Nor Hadiani Ismail, Fazal Rahim, Muhammad Tariq Javid, Khalid Mohammed Khan, Muhammad Ali
Natural products are the main source of motivation to design and synthesize new molecules for drug development. Designing new molecules against β-glucuronidase inhibitory is utmost essential. In this study indole analogs (1-35) were synthesized, characterized using various spectroscopic techniques including (1)H NMR and EI-MS and evaluated for their β-glucuronidase inhibitory activity. Most compounds were identified as potent inhibitors for the enzyme with IC50 values ranging between 0.50 and 53.40μM, with reference to standard d-saccharic acid 1,4-lactone (IC50=48...
May 7, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28500956/efficient-synthesis-of-novel-dialkyl-3-cyanopropylphosphate-derivatives-and-evaluation-of-their-anticholinesterase-activity
#4
Iyadh Aouani, Badreddine Sellami, Karima Lahbib, Jean-François Cavalier, Soufiane Touil
Based on the broad spectrum of biological activities associated with organophosphates, a novel type of this class of compounds was synthesized, bearing a nitrile group, from the sodium alkoxide-catalyzed reaction of dialkylphosphites with γ-ketonitriles at 80°C under solvent-free conditions. A reaction mechanism involving a phospha-Brook type rearrangement is proposed. Eight title compounds were investigated for their in vitro inhibitory potency and selectivity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) using Ellman's spectrophotometric method...
May 6, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28501648/tetrahydroacridine-derivatives-with-fluorobenzoic-acid-moiety-as-multifunctional-agents-for-alzheimer-s-disease-treatment
#5
Kamila Czarnecka, Paweł Szymański, Małgorzata Girek, Elżbieta Mikiciuk-Olasik, Robert Skibiński, Jacek Kabziński, Ireneusz Majsterek, Barbara Malawska, Jakub Jończyk, Marek Bajda
A novel series of 9-amino-1,2,3,4-tetrahydroacridine derivatives with 2-fluorobenzoic acid or 3-fluorobenzoic acid moiety were designed, synthesized and evaluated as inhibitors of cholinesterases and aggregation of β-amyloid. In the study target compounds were very potent inhibitors of AChE and BChE. The most promising agents had higher inhibitory potency than the reference drugs which was tacrine. Ultimately, the kinetic assay shows the most active target compound 3c against AChE. Almost all of them were more potent against BChE than AChE...
May 5, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28521246/synthesis-of-novel-dibenzoxanthene-derivatives-and-observation-of-apoptosis-in-human-hepatocellular-cancer-cells
#6
Hui-Hui Yang, Yun-Jun Liu, Xiu-Zhen Wang
We have synthesized dibenzoxanthene derivatives 2a-2i via nucleophilic substitution of methoxyl group and evaluated underlying antitumor molecular mechanism of target compounds. Compounds showed high cytotoxic activities against BEL-7402, A549, HeLa and MG-63 cancer cells in the µM range. These compounds inhibited the cell growth of BEL-7402 cells at S or G2/M phase. The compounds 2a-2i also induced the apoptosis of BEL-7402 cells. In addition, compounds enhanced the level of intramolecular ROS and decreased the mitochondrial membrane potential...
May 4, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28499189/synthesis-biological-evaluation-and-molecular-modeling-study-of-new-1-2-4-triazole-or-1-3-4-thiadiazole-methylthio-derivatives-of-quinazolin-4-3h-one-as-dhfr-inhibitors
#7
Yomna I El-Gazzar, Hanan H Georgey, Shahenda M El-Messery, Heba A Ewida, Ghada S Hassan, Marwa M Raafat, Menna A Ewida, Hussein I El-Subbagh
A new series of 2-mercapto-quinazolin-4-one analogues was designed, synthesized and evaluated for their in vitro DHFR inhibition, antitumor and antimicrobial activity. Compound 17 proved to be the most active DHFR inhibitor with IC50 value of 0.01μM, eight fold more active than methotrexate (MTX). Compounds 16 and 24 showed antitumor activity against human Caco2 colon and MCF-7 breast tumor cell lines with IC50 values of 25.4 and 9.5μg/ml, respectively. Compounds 15, 20, 21 and 30 showed considerable activity against the Gram-positive bacteria Staphylococcus aureus while 24 and 30 proved active against Bacillus subtilis with a magnitude of potency comparable to the broad spectrum antibiotic Ciprofloxacin...
May 4, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28525735/structure-based-rational-design-of-self-inhibitory-peptides-to-disrupt-the-intermolecular-interaction-between-the-troponin-subunits-c-and-i-in-neuropathic-pain
#8
Junmin Yu, Shilei Wang, Junjie Yu, Chuansheng Liu, Fenghe Xu, Shijie Wang, Yusheng Yi, Yanwei Yin
The troponin (Tn) is a ternary complex consisting of three subunits TnC, TnI and TnT; molecular disruption of the Tn complex has been recognized as an attractive strategy against neuropathic pain. Here, a self-inhibitory peptide is stripped from the switch region of TnI interaction interface with TnC, which is considered as a lead molecular entity and then used to generate potential peptide disruptors of TnC-TnI interaction based on a rational molecular design protocol. The region is a helical peptide segment capped by N- and C-terminal disorders...
May 3, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28495557/dna-fluorescent-labeling-with-naphtho-1-2-3-cd-indol-6-2h-one-for-investigation-of-protein-dna-interactions
#9
Svetlana V Vasilyeva, Nikita A Kuznetsov, Anastasya S Kuznetsova, Juliya G Khalyavina, Darya A Tropina, Tatyana I Lavrikova, Olga I Kargina, Leonid M Gornostaev
Fluorescently labeled DNA to study protein-DNA interactions was synthesized using the Cu(I)-catalysed cycloaddition (CuAAC) reaction. For this purpose, a new azido-containing fluorophore based on the naphtho[1,2,3-cd]indol-6(2H)-one derivative was obtained. The fluorescent properties of naphtho[1,2,3-cd]indol-6(2H)-one derivatives and labeled DNA were studied. The new fluorescent DNA conjugate was shown to be a useful tool to study complex mechanisms of protein-DNA interactions.
May 3, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28482263/discovery-of-3-3-di-indolyl-indolin-2-one-as-a-novel-scaffold-for-%C3%AE-glucosidase-inhibitors-in-silico-studies-and-sar-predictions
#10
Guangcheng Wang, Jing Wang, Zhenzhen Xie, Ming Chen, Luyao Li, Yaping Peng, Shan Chen, Wenbiao Li, Bin Deng
3,3-Di(indolyl)indolin-2-ones 4a-4n were synthesized and evaluated for their in vitro α-glucosidase inhibitory activity. These newly synthesized compounds showed moderate to potent α-glucosidase inhibitory activity with IC50 range from 5.98±0.11 to 145.95±0.46μM, when compared to the standard drug acarbose. Among this series of 3,3-di(indolyl)indolin-2-ones, compound 4j(5.98±0.11μM) having a 2-fluorobenzyl group on the indole ring was found to be the most active compound. Molecular docking studies showed that compound 4j have high binding affinities with the active site of α-glucosidase enzyme through hydrogen bonds, arene-cation, π-π stacking and hydrophobic interactions...
May 3, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28499188/ptp1b-inhibitors-from-selaginella-tamariscina-beauv-spring-and-their-kinetic-properties-and-molecular-docking-simulation
#11
Duc Dat Le, Duc Hung Nguyen, Bing Tian Zhao, Su Hui Seong, Jae Sue Choi, Seok Kyu Kim, Jeong Ah Kim, Byung Sun Min, Mi Hee Woo
Diabetes is one of the most popular worldwide diseases, regulated by the defects in insulin secretion, insulin action, or both. The overexpression of protein tyrosine phosphatase 1B (PTP1B) was found to down-regulate the insulin-receptor activation. PTP1B has been known as a strategy for the treatment of diabetes via the regulation of insulin signal transduction pathway. Herein, we investigated the PTP1B inhibitors isolated from natural sources. The chemical investigation of Selaginella tamariscina (Beauv.) Spring revealed seven unsaturated alkynyl phenols 1-7, four new selaginellins T-W 1-4 together with three known compounds 5-7 isolated from the aerial parts...
May 2, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28482264/rational-design-synthesis-pharmacophore-modeling-and-docking-studies-for-identification-of-novel-potent-dna-pk-inhibitors
#12
Saleh Ihmaid, Hany E A Ahmed, Adeeb Al-Sheikh Ali, Yousery E Sherif, Hamadeh M Tarazi, Sayed M Riyadh, Mohamed F Zayed, Hamada S Abulkhair, Heba S Rateb
Drugs of cancer based upon ionizing radiation or chemotherapeutic treatment may affect breaking of DNA double strand in cell. DNA-PK enzyme has emerged as an attractive target for drug discovery efforts toward DNA repair pathways. Hence, the search for potent and selective DNA-PK inhibitors has particularly considered state-of-the art and several series of inhibitors have been designed. In this article, a novel benchmark DNA-PK database of 43 compounds was built and described. Ligand-based approaches including pharmacophore and QSAR modeling were applied and novel models were introduced and analyzed for predicting activity test for DNA-PK drug candidates...
May 2, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28478328/novel-multi-targeted-agents-for-alzheimer-s-disease-synthesis-biological-evaluation-and-molecular-modeling-of-novel-2-4-4-substitutedpiperazin-1-yl-phenyl-benzimidazoles
#13
Keriman Ozadali-Sari, Tuba Tüylü Küçükkılınç, Beyza Ayazgok, Ayla Balkan, Oya Unsal-Tan
The present study describes the synthesis, pharmacological evaluation (BChE/AChE inhibition, Aβ antiaggregation, and neuroprotective effects), and molecular modeling studies of novel 2-[4-(4-substitutedpiperazin-1-yl)phenyl]benzimidazole derivatives. The alkyl-substituted derivatives exhibited selective inhibition on BChE with varying efficiency. Compounds 3b and 3d were found to be the most potent inhibitors of BChE with IC50 values of 5.18 and 5.22μM, respectively. The kinetic studies revealed that 3b is a partial non-competitive BChE inhibitor...
May 2, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28499190/ellagitannin-and-flavonoid-constituents-from-agrimonia-pilosa-ledeb-with-their-protein-tyrosine-phosphatase-and-acetylcholinesterase-inhibitory-activities
#14
Duc Hung Nguyen, U Min Seo, Bing Tian Zhao, Duc Dat Le, Su Hui Seong, Jae Sue Choi, Byung Sun Min, Mi Hee Woo
A new ellagitannin, agritannin (1), a new flavone glycoside, agriflavone (2), and another flavone glycoside with spectroscopic data reported for the first time, kaempferol-3-O-[(S)-3-hydroxy-3-methylglutaryl (1→6)]-β-d-glucoside (3), along with 16 known compounds were isolated from the aerial parts of Agrimonia pilosa Ledeb. These compounds were evaluated for PTP1B inhibitory activity. Among them, compounds 9 and 18 displayed potential inhibitory activity against PTP1B with IC50 values of 7.14±1.75 and 7...
April 30, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28482262/facile-synthesis-of-fluoro-methoxy-and-methyl-substituted-ferrocene-based-urea-complexes-as-potential-therapeutic-agents
#15
Faiza Asghar, Amin Badshah, Bhajan Lal, Shumaila Zubair, Saira Fatima, Ian S Butler
In the present work, the synthesis, characterization (FT-IR, multinuclear ((1)H and (13)C) NMR, AAS, Raman, and elemental analysis), DNA binding (cyclic voltammetry, UV-Vis spectroscopy and viscometry), and in vitro biological assessment of nine new ferrocene-based ureas are reported. The desulphurization of ferrocenyl thioureas to the corresponding oxo analogues using aqueous sodium hydroxide and mercuric chloride led to the ferrocenyl ureas (F1-F9) in high yields. The DNA binding studies performed by cyclic voltammetry and UV-Vis spectroscopy produced results that are in close agreement with one another for the binding constants (K) and an electrostatic mode of interaction was observed...
April 29, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28500957/design-synthesis-of-novel-oxazolone-triazinone-derivatives-and-their-biological-evaluation-as-cox-2-inhibitors
#16
Lamia W Mohamed, Osama M El-Badry, Afaf K El-Ansary, Ahmed Ismael
A new series of oxazolones and triazinones were designed and synthesized and evaluated against both COX-1 and COX-2 enzymes. Full structure elucidation of the new derivatives was performed using microanalyses, IR, 1H NMR, 13C NMR and mass spectra. Most of the derivatives showed good inhibitory activity against COX-2 enzyme specifically compounds IIIc, IIIe, IVd and IVg with IC50 values 0.024, 0.019, 0.011 and 0.014µM compared to celecoxib as reference drug with IC50 value of 0.05µM. Altogether, these results indicate that these derivatives can be effective anti-inflammatory agents...
April 24, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28463767/cytotoxic-effects-of-a-novel-maleimide-derivative-on-epithelial-and-tumor-cells
#17
Bakat Ali, Léonard D Kanda Kupa, Cíntia S Heluany, Carine C Drewes, Stanley N S Vasconcelos, Sandra H P Farsky, Hélio A Stefani
Novel N-triazolyl maleimide derivatives were synthesized by azide-alkyne Huisgen cycloaddition (1,3-dipolar cycloaddition) and tested for cytotoxicity against a cell line derived from human melanomas SK-Mel-28 and SK-Mel-103, and human umbilical vein endothelial cell lines (HUVEC). The 4l was chose to be biologically tested due to incorporation of benzyl triazolic to the nitrogen of maleimide has not been tested before, and due the satisfactory yield. The analysis of cell metabolism, using the MTT method, showed that the compound 4l impaired cell metabolism in HUVEC only in high concentration (100µM)...
April 24, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28460356/fatty-monastrol-derivatives-and-its-cytotoxic-effect-against-melanoma-cell-growth
#18
Milene Medeiros de Moraes, Tamara Germani Marinho Treptow, Wystan Kreisly Othon Teixeira, Luciana Almeida Piovesan, Marcelo Gonçalves Montes D'Oca, Ana Paula de Souza Votto
Melanoma is the most dangerous type of skin cancer due to the occurrence of metastases. This work is aimed at studying the effects of the insertion of palmitic and oleic acid chain into monastrol in the melanoma cell line, B16F10. Cells were treated with monastrol, palmitic-monastrol or oleic-monastrol for periods of 0, 24, 48 and 72 h, and the cytotoxic effect was observed for palmitic-monastrol and oleic-monastrol after 24 h. For monastrol the effects were observed in 48 h on B16F10 cells, and in 24 h for a non-tumour cell line, melan-a...
April 22, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28482265/synthesis-of-alpha-amylase-inhibitors-based-on-privileged-indole-scaffold
#19
Tayyaba Noreen, Muhammad Taha, Syahrul Imran, Sridevi Chigurupati, Fazal Rahim, Manikandan Selvaraj, Nor Hadiani Ismail, Jahidul Islam Mohammad, Hayat Ullah, Muhammad Tariq Javid, Faisal Nawaz, Maryam Irshad, Muhammad Ali
Twenty five derivatives of indole carbohydrazide (1-25) had been synthesized. These compounds were characterized using (1)H NMR and EI-MS, and further evaluated for their α-amylase inhibitory potential. The analogs (1-25) showed varying degree of α-amylase inhibitory potential. ranging between 9.28 and 599.0µM when compared with standard acarbose having IC50 value 8.78±0.16µM. Six analogs, 25 (IC50=9.28±0.153µM), 22 (IC50=9.79±0.43µM), 4 (IC50=11.08±0.357µM), 1 (IC50=12.65±0.169µM), 8 (IC50=21...
April 21, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28495556/synthesis-crystal-structure-determination-biological-screening-and-docking-studies-of-n-1-substituted-derivatives-of-2-3-dihydroquinazolin-4-1h-one-as-inhibitors-of-cholinesterases
#20
Nargis Sultana, Muhammad Sarfraz, Saba Tahir Tanoli, Muhammad Safwan Akram, Abdul Sadiq, Umer Rashid, Muhammad Ilyas Tariq
Pursuing the strategy of developing potent AChE inhibitors, we attempted to carry out the N(1)-substitution of 2,3-dihydroquinazolin-4(1H)-one core. A set of 32 N-alkylated/benzylated quinazoline derivatives were synthesized, characterized and evaluated for their inhibition against cholinesterases. N-alkylation of the series of the compounds reported previously (N-unsubstituted) resulted in improved activity. All the compounds showed inhibition of both enzymes in the micromolar to submicromolar range. Structure activity relationship (SAR) of the 32 derivatives showed that N-benzylated compounds possess good activity than N-alkylated compounds...
April 17, 2017: Bioorganic Chemistry
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