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Bioorganic Chemistry

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https://www.readbyqxmd.com/read/28623723/dft-b3lyp-calculations-in-vitro-cytotoxicity-and-antioxidant-activities-of-steroidal-pyrimidines-and-their-interaction-with-hsa-using-molecular-docking-and-multispectroscopic-techniques
#1
Abad Ali, Mohd Asif, Parvez Alam, Mohammad Jane Alam, Mohd Asif Sherwani, Rizwan Hasan Khan, Shabbir Ahmad, Shamsuzzaman
As a part of our continuing program on the synthesis of steroidal heterocycles, it has been prepared a series of novel steroidal pyrimidine derivatives 4-6via TMSCl, steroidal ketones (1c-3c), urea and benzaldehyde. The systems presented here, are novel scaffolds and have not been described before at 6th position of steroidal-6-one (1c-3c). Structural assignment of newly synthesized compounds was performed by DFT/B3LYP calculations as well as spectral and analytical data. The interactions of compounds (4-6) with HSA were studied by fluorescence spectroscopy, DLS, CD and molecular docking, under imitated physiological conditions...
June 14, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28622596/synthesis-of-novel-fenfuram-diarylether-hybrids-as-potent-succinate-dehydrogenase-inhibitors
#2
Hong Jin, Jingya Zhou, Tao Pu, Aigui Zhang, Xuheng Gao, Ke Tao, Taiping Hou
Twelve novel fenfuram-diarylether hybrids were designed, synthesized and characterized by (1)H NMR and MS. Their in vitro antifungal activities were evaluated against five phytopathogenic fungi by mycelial growth inhibition method. Most compounds showed significant antifungal effect on Rhizoctonia solani and Sclerotinia sclerotiorum. Compound 1c exhibited the most potent antifungal effect on R. solani with an EC50 value of 0.242mg/L, superior to the commercial fungicide boscalid (EC50=1.758mg/L) and the lead fungicide fenfuram (EC50=7...
June 6, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28605673/oxidative-transformation-of-tunichromes-model-studies-with-1-2-dehydro-n-acetyldopamine-and-n-acetylcysteine
#3
Qun F Kuang, Adal Abebe, Jason Evans, Manickam Sugumaran
Tunichromes are 1,2-dehydrodopa containing bioactive peptidyl derivatives found in blood cells of several tunicates. They have been implicated in metal sequestering, tunic formation, wound healing and defense reaction. Earlier studies conducted on these compounds indicate their extreme liability, high reactivity and easy oxidative polymerization. Their reactions are also complicated by the presence of multiple dehydrodopyl units. Since they have been invoked in crosslinking and covalent binding, to understand the reactivities of these novel compounds, we have taken a simple model compound that possess the tunichrome reactive group viz...
June 1, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28601699/apoptotic-induction-mediated-p53-mechanism-and-caspase-3-activity-by-novel-promising-cyanoacrylamide-derivatives-in-breast-carcinoma
#4
Magda F Mohamed, Noha Samir, Aya Ali, Nawal Ahmed, Yassmen Ali, Sarah Aref, Omnia Hossam, Mervat S Mohamed, Amr M Abdelmoniem, Ismail A Abdelhamid
New cyanoacrylamide derivatives were theoretically examined for their binding abilities to a protein model of apoptosis inhibitor proteins x-IAP and c-IAP1 using molecular modeling. The two compounds 5a and 5b proved promising IAP antagonists, where they have good binding affinity toward the selected active domains. Anticancer activity of all derivatives was performed on different human cancer cell lines (HCT116, Caco2, and MCF7) as well as normal line (HBF4). Data revealed that breast carcinoma was more sensitive to the novel compounds than other lines especially compounds 5a and 5b, but all derivatives lost their cytotoxic effect in case of Caco2 cell line and they showed low cytotoxic effect toward HCT116 cells except compound 3...
June 1, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28618343/design-synthesis-immunocytochemistry-evaluation-and-molecular-docking-investigation-of-several-4-aminopyridine-derivatives-as-potential-neuroprotective-agents-for-treating-parkinson-s-disease
#5
Shulin Li, Daiyan Wei, Zhuo Mao, Ligong Chen, Xilong Yan, Yang Li, Shengjie Dong, Donghua Wang
Neuroprotection refers to the relative preservation of neuronal structure and function. Neuroprotective agents refer to substances that are capable of preserving brain function and structure. Currently, there are no neuroprotective agents available that can effectively relieve the progression of Parkinson's disease. In this work, five novel 4-aminopyridine derivatives, including three amides and two ureas, were designed, synthesized, and evaluated using the rat PC12 mice pheochromocytoma cell line as an in vitro model...
May 31, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28599132/comparison-of-seven-structurally-related-coumarins-on-the-inhibition-of-quorum-sensing-of-pseudomonas-aeruginosa-and-chromobacterium-violaceum
#6
R E D'Almeida, R R D I Molina, C M Viola, M C Luciardi, C Nieto Peñalver, A Bardón, M E Arena
Quorum sensing (QS) is a cell-to-cell signaling communication system that controls the virulence behavior of a broad spectrum of bacterial pathogens, participating also in the development of biofilms, responsible of the antibiotic ineffectiveness in many infections. Therefore, QS system is an attractive target for antimicrobial therapy. In this study, we compare the effect of seven structurally related coumarins against bacterial growth, biofilm formation and elastase activity of Pseudomonas aeruginosa. In addition, the anti-pathogenic capacity of the seven coumarins was evaluated on the wild type and the biosensor strain of Chromobacterium violaceum...
May 31, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28527381/enantioselectivity-of-haloalkane-dehalogenase-linb-on-the-degradation-of-1-2-dichloropropane-a-qm-mm-study
#7
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
#8
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/28582649/synthesis-molecular-docking-and-anti-diabetic-evaluation-of-2-4-thiazolidinedione-based-amide-derivatives
#9
Mohd Javed Naim, Md Jahangir Alam, Farah Nawaz, V G M Naidu, Shams Aaghaz, Meeta Sahu, Nadeem Siddiqui, Ozair Alam
A series of thiazolidinedione based amide derivatives were designed, synthesized and docked against the PPARγ receptor target. 11 compounds from the series with good glide scores were selected for in vivo antidiabetic study based on streptozotocin induced diabetic rat model. It was observed that 4 compounds (6c, 6e, 6m &6n) showed significantly good antidiabetic activity in comparison to rosiglitazone and pioglitazone as reference drugs. Compound 6c appeared as the most potent derivative in lowering blood glucose level and showed excellent interaction with SER 342, ILE 281, pi-pi interaction with ARG 288 and halogen bond interaction with LYS 367...
May 6, 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
#10
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/28521246/synthesis-of-novel-dibenzoxanthene-derivatives-and-observation-of-apoptosis-in-human-hepatocellular-cancer-cells
#11
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...
June 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28505547/synthesis-of-indole-analogs-as-potent-%C3%AE-glucuronidase-inhibitors
#12
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...
June 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28501648/tetrahydroacridine-derivatives-with-fluorobenzoic-acid-moiety-as-multifunctional-agents-for-alzheimer-s-disease-treatment
#13
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...
June 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28500957/design-synthesis-of-novel-oxazolone-triazinone-derivatives-and-their-biological-evaluation-as-cox-2-inhibitors
#14
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...
June 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28500956/efficient-synthesis-of-novel-dialkyl-3-cyanopropylphosphate-derivatives-and-evaluation-of-their-anticholinesterase-activity
#15
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...
June 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
#16
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...
June 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
#17
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...
June 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28499188/ptp1b-inhibitors-from-selaginella-tamariscina-beauv-spring-and-their-kinetic-properties-and-molecular-docking-simulation
#18
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...
June 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
#19
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.
June 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...
June 2017: Bioorganic Chemistry
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