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Bioorganic Chemistry

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https://www.readbyqxmd.com/read/28727990/new-heterocyclic-compounds-from-ranunculus-ternatus-thunb
#1
Zi-Ming Feng, Zhi-Lai Zhan, Ya-Nan Yang, Jian-Shuang Jiang, Pei-Cheng Zhang
Five new heterocyclic compounds, 5-α-d-fructofuranosylmethyl-furfural (1), 5-β-d-fructofuranosylmethyl-furfural (2), 5-β-d-fructopyranosylmethyl-furfural (3), 4-(2-((2S-2,3-dihydroxypropoxy)methyl)-5-formyl-1H-pyrrol-1-yl)butanoic acid (4), and 3S,4S-4,5,8-trihydroxy-3-(prop-1-en-2-yl)isochroman-1-one (5), were obtained from the root of Ranunculus ternatus Thunb., which is a traditional Chinese anti-tuberculosis medicine. Their structures were elucidated by UV, IR, HRESIMS, NMR data, and the comparison of experimental and calculated electronic circular dichroism (ECD) spectra...
July 12, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28719801/biology-oriented-drug-synthesis-biods-of-2-2-methyl-5-nitro-1h-imidazol-1-yl-ethyl-aryl-ether-derivatives-in-vitro-%C3%AE-amylase-inhibitory-activity-and-in-silico-studies
#2
Muhammad Taha, Syahrul Imran, Nor Hadiani Ismail, Manikandan Selvaraj, Fazal Rahim, Sridevi Chigurupati, Hayat Ullah, Fahad Khan, Uzma Salar, Muhammad Tariq Javid, Shantini Vijayabalan, Khalid Zaman, Khalid Mohammed Khan
A new library of 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl aryl ether derivatives (1-23) were synthesized and characterized by EI-MS and (1)H NMR, and screened for their α-amylase inhibitory activity. Out of twenty-three derivatives, two molecules 19 (IC50=0.38±0.82µM) and 23 (IC50=1.66±0.14µM), showed excellent activity whereas the remaining compounds, except 10 and 17, showed good to moderate inhibition in the range of IC50=1.77-2.98µM when compared with the standard acarbose (IC50=1.66±0.1µM). A plausible structure-activity relationship has also been presented...
July 11, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28715754/target-identification-lead-optimization-and-antitumor-evaluation-of-some-new-1-2-4-triazines-as-c-met-kinase-inhibitors
#3
Marwa H El-Wakil, Hayam M Ashour, Manal N Saudi, Ahmed M Hassan, Ibrahim M Labouta
In silico target fishing approach using PharmMapper server identified c-Met kinase as the selective target for our previously synthesized compound NCI 748494/1. This approach was validated by in vitro kinase assay which showed that NCI 748494/1 possessed promising inhibitory activity against c-Met kinase (IC50=31.70μM). Assessment of ADMET profiling, drug-likeness, drug score as well as docking simulation for the binding pose of that compound in the active site of c-Met kinase domain revealed that NCI 748494/1 could be considered as a promising drug lead...
June 27, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28668650/auspicious-role-of-the-steroidal-heterocyclic-derivatives-as-a-platform-for-anti-cancer-drugs
#4
REVIEW
Mohamed A Tantawy, Mohamed S Nafie, Gamal A Elmegeed, Ibrahim A I Ali
Steroids are polycyclic compounds that have a wide range of biological activities. They are bio-synthesized from cholesterol through a series of enzyme-mediated transformations, so they are highly lipophilic and readily enter most cells to interact with intracellular receptors, making them ideal vehicles for targeting a broad array of pathologies. New curative agents for cancers have been developed from several steroidal derivatives. Some biologically important properties of modified steroids are dependent on structural features of the steroid moiety and their side chains...
June 20, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28672221/designing-structural-motifs-for-the-preparation-of-acylated-proinsulin-and-their-regiospecific-conversion-into-insulin-modified-at-lys-29-k-29
#5
Munir Ahmad, QurratulAnn Afza Gardner, Naeem Rashid, Muhammad Akhtar
Eight proinsulin encoding genes were prepared and their translation products, when treated with a cocktail of trypsin and carboxypeptidase B, analyzed for the following features. One, their ability to undergo facile removal of the N-terminal linker, generating the phenylalanine residue destined to be the N-terminal of the B-chain of insulin, at a rate similar to that involved in the removal of the C-peptide. Two, processing of diarginyl insulin, produced in the latter process, by carboxypeptidase B then needed to be rapid to remove the two arginine residues, Three, both these operations were to be efficient whether the N-terminal methionine was acylated or not...
June 19, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28648924/synthesis-and-biological-evaluation-of-indole-derivatives-as-%C3%AE-amylase-inhibitor
#6
Syahrul Imran, Muhammad Taha, Manikandan Selvaraj, Nor Hadiani Ismail, Sridevi Chigurupati, Jahidul Islam Mohammad
A series of twenty indole hydrazone analogs (1-21) were synthesized, characterized by different spectroscopic techniques such as (1)H NMR and EI-MS, and screened for α-amylase inhibitory activity. All analogs showed a variable degree of α-amylase inhibition with IC50 values ranging between 1.66 and 2.65μM. Nine compounds that are 1 (2.23±0.01μM), 8 (2.44±0.12μM), 10 (1.92±0.12μM), 12 (2.49±0.17μM), 13 (1.66±0.09μM), 17 (2.25±0.1μM), 18 (1.87±0.25μM), 20 (1.83±0.63μM), and 19 (1.97±0.02μM) showed potent α-amylase inhibition when compared with the standard acarbose (1...
June 19, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28648922/oxovanadium-iv-complexes-with-knoevenagel-schiff-base-condensate-as-impending-chemotherapeutic-agents-synthesis-characterization-biological-screening-and-anti-proliferative-assay
#7
Rajakkani Paulpandiyan, Natarajan Raman
Two novel oxovanadium(IV) complexes [VOL1]SO4(1) and [VOL2]SO4(2) containing Knoevenagel condensate Schiff base ligand (L1/L2) have been synthesized and characterized by physical, spectral and analytical methods. These complexes are reported as ionic in nature on the basis of elemental composition and molar conductance, and possess square pyramidal geometry around the central metal ions. The binding interactions of (1) and (2) with calf thymus DNA (CT DNA) were explored by absorption spectrophotometric titration, cyclic voltammetry data and viscosity measurements...
June 19, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28648923/design-and-environmentally-benign-synthesis-of-novel-thiophene-appended-pyrazole-analogues-as-anti-inflammatory-and-radical-scavenging-agents-crystallographic-in-silico-modeling-docking-and-sar-characterization
#8
Malledevarapura Gurumurthy Prabhudeva, Srinivasan Bharath, Achutha Dileep Kumar, Shivalingegowda Naveen, Neratur Krishnappagowda Lokanath, Bantaganahalli Ningappa Mylarappa, Kariyappa Ajay Kumar
Oxidative-stress induces inflammatory diseases and infections caused by drug-resistant microbial strains are on the rise necessitating the discovery of novel small-molecules for intervention therapy. The current study presents an effective and new green protocol for the synthesis of thiophene-appended pyrazoles through 3+2 annulations method. Chalcones 3(a-g) were prepared from 5-chloro-2-acetylthiophene and aromatic aldehydes by Claisen-Schmidt approach. The reaction of chalcones 3(a-g) with phenylhydrazine hydrochlorides 4(a-b) in acetic acid (30%) medium and also with freshly prepared citrus extract medium under reflux conditions produced the thiophene appended pyrazoles 5(a-l) in moderate yields...
June 16, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28738249/new-1-3-4-oxadiazole-oxime-hybrids-design-synthesis-anti-inflammatory-cox-inhibitory-activities-and-ulcerogenic-liability
#9
Heba S Abd-Ellah, Mohamed Abdel-Aziz, Mai E Shoman, Eman A M Beshr, TamerS Kaoud, Al-Shaimaa F F Ahmed
A series of new 1,3,4-oxadiazole/oxime hybrids were synthesized and designed as potent COX inhibitors. The prepared compounds were evaluated for their anti-inflammatory, antioxidant and ulcerogenic activities. The results indicated that the prepared compounds exhibited remarkable anti-inflammatory activity with (69.60-109.60% of indomethacin activity) after 4h. In vitro COX inhibitory assay showed that compounds 6d and 7h are potent COX inhibitors with IC50 of (1.10-0.94) and (2.30-5.00) µM on both COX-1 and COX-2 respectively...
June 15, 2017: Bioorganic Chemistry
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
#10
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
#11
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
#12
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
#13
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
#14
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
#15
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
#16
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
#17
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
#18
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
#19
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
#20
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
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