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Ehab M Zayed, M A Zayed, Hayam A Abd El Salam, Mahmoud A Noamaan
Structural and molecular properties of HL, 4-amino-5-(2,2-dichloro-1-methylcyclopropyl)-4H-1,2,4-triazole-3-thiol toward the transition metal ions namely Fe(III), Co(II) and Ni(II) had been studied using elemental analyses, magnetic, electronic, FT- IR, 1 H-NMR and Thermal analyses (TGA and DTA). The interpretation of thermal decomposition stages had been evaluated. The computations had been done by software of Gaussian 09W package. The geometries of triazole-thiole ligand and its metal chelates were fully optimized using density functional theory B3LYP method...
December 22, 2018: Computational Biology and Chemistry
Kritika Sinha, Manisha Majhi, Garima Thakur, Khushboo Patidar, Jajoriya Sweta, Anuraj Nayarisseri, Sanjeev Kumar Singh
BACKGROUND: Chronic lymphocytic leukemia (CLL) is a B-lineage lymphoid malignancy of self-reactive cells that are focused to produce polyreactive natural auto antibodies. Its surface protein marker CD20 plays an important role in the humoral immune response, targeting which have emerged as an attractive therapeutic option for the treatment of CLL. The present study explains the interaction of the CD20 with its established inhibitors and to discover the compound having high binding affinity against the target protein receptor...
December 10, 2018: Current Topics in Medicinal Chemistry
Vidhya Yarahalli Jayaram, Somesh Baggavalli, Divijendra Reddy, Srinivas Sistla, Rajyalakshmi Malempati
This study was designed to investigate possible interference of Xenobiotics with SUMOylation in eukaryotic cells. To begin with, we docked 71 chemical structures from PubChem with human SUMO1 and UBC9 protein structures using Auto Dock 4.2 and Hex 6.3 and selected five compounds for binding studies in Surface Plasmon Resonance (SPR) with human SUMO1. In SPR studies, only endosulfan showed binding to SUMO1 (Kd 1.313 × 10-4 M). Further, we treated HePG2 and differentiated 3T3-L1 cells with endosulfan/bisphenol A/perfluorooctanoic acid (PFOA) to test induction of oxidative stress and SUMO isoform/UBC9 expression...
November 14, 2018: Drug and Chemical Toxicology
Mohamed F Zayed, Sabrin R M Ibrahim, El-Sayed E Habib, Memy H Hassan, Sahar Ahmed, Heba S Rateb
BACKGROUND: Quinazolines and quinazolinones derivatives are well known for their important range of therapeutic activities. OBJECTIVE: Synthesis of some derivatives of substituted fluoroquinazolinones based on structure-based design and evaluation of their antibacterial, antifungal, and anti-biofilm activities. METHOD: Compounds were chemically synthesized by conventional methods. Structures were established on the basis of spectral and elemental analyses...
November 8, 2018: Medicinal Chemistry
Armin Khomami, Mohammadamin Rahimi, Arash Tabei, Parastoo Saniee, Arash Mahboubi, Alireza Foroumadi, Nasrin Nassiri Koopaei, Ali Almasirad
BACKGROUND: Bacterial resistance to the available antibiotics is a life threatening issue and researchers are trying to find new drugs to overcome this problem. Amongst the different structural classes, thiazolidinone-4-one as a new effective pharmacophore against various bacteria has been introduced. OBJECTIVE: A new series of 2-(5-(5-nitrothiophene-2-yl)-1,3,4-thiadiazole-2-ylimino)-5-arylidenethiazolidin-4-one derivatives were designed and synthesized as new antibacterial agents...
October 17, 2018: Mini Reviews in Medicinal Chemistry
Oussema Khamessi, Hazem Ben Mabrouk, Houcemeddine Othman, Rym ElFessi-Magouri, Michel De Waard, Mejdoub Hafedh, Naziha Marrakchi, Najet Srairi-Abid, Riadh Kharrat
Scorpion peptides are well known for their pharmaceutical potential on different targets. These include mainly the ion channels which were found to be highly expressed in many diseases, including cancer, auto-immune pathologies and Alzheimer. So far, however, the disintegrin activity had only been characterized for snake venom molecules. Herein, we present the first short peptide, purified from the venom of Buthus occitanus tunetanus, (termed RK) able to inhibit the cell adhesion of Glioblastoma, Melanoma and Rat pheochromocytoma to different extracellular matrix (ECM) receptors...
December 2018: International Journal of Biological Macromolecules
Somaia S Abd El-Karim, Manal M Anwar, Yasmin M Syam, Manal A Nael, Hanan F Ali, Mohamed A Motaleb
Type 2 diabetes (T2D) is a severe disease and it is one of the most raising problems worldwide. This study deals with design, synthesis and in vivo determination of a new set of tetralin-sulfonamide derivatives as anti-diabetic and dipeptidyl peptidase-IV (DPP-4) inhibiting agents. Most of the new compounds exhibited significant hypoglycemic effect alongside with DPP-4 suppression potency considering sitagliptin as a reference drug. The most promising compounds 4, 15 showed 2.80 nM DPP-4 IC50 with 20-40 folds selectivity over DPP-8 and DPP-9...
September 12, 2018: Bioorganic Chemistry
Mona Mosayebnia, Maliheh Hajiramezanali, Soraya Shahhosseini, Atefeh Hajiagha Bozorgi, Farzad Kobarfard, Sedigheh Rezaeianpour
OBJECTIVE: With respect to the reported promising results of cyclic peptide CGPRPPC in early detection of thrombotic lesions, we developed a practical approach for technetium-99m labeling of this peptide using the Glycine-Alanine-Glycine-Glycine (GAGG) sequence as a chelating moiety. MATERIALS AND METHODS: The peptide conjugated to GAGG was prepared using the solid-phase method. The optimization of radiolabeling conditions was performed on the basis of such variables as incubation time, reaction temperature, pH, and concentration of peptide and stannous chloride...
November 2018: Nuclear Medicine Communications
Mehreen Zaka, Bilal Haider Abbasi, Serdar Durdagi
Tumor necrosis factor alpha (TNF-α) is a multifunctional cytokine that acts as a central biological mediator for critical immune functions, including inflammation, infection, and antitumor responses. It plays pivotal role in auto-immune diseases like rheumatoid arthritis (RA). The synthetic antibodies etanercept, infliximab, and adalimumab are approved drugs for the treatment of inflammatory diseases bind to TNF-α directly, preventing its association with the tumor necrosis factor receptor (TNFR). These biologics causes serious side effects such as triggering an autoimmune anti-antibody response or the weakening of the body's immune defenses...
July 26, 2018: Journal of Biomolecular Structure & Dynamics
Alok Raghav, Jamal Ahmad, Khursheed Alam
BACKGROUND: Advanced glycation end products (AGEs) have shown to possess antigenicity. This study analyzes the detrimental effect of non-enzymatic glycation on human serum albumin (HSA) leading to the production of antibodies. METHODS: HSA (20 μM) incubated with d-glucose formed AGEs confirmed by scanning electron microscopy (SEM). DNA-damage was assessed with comet assay. Antibodies against in-vitro formed AGEs was evaluated in the sera of diabetic patients by enzyme-linked immunosorbent assay...
October 15, 2018: International Journal of Biological Macromolecules
Sarina Kajani, Sean Curley, Fiona C McGillicuddy
High-density lipoprotein (HDL) particles have experienced a turbulent decade of falling from grace with widespread demotion from the most-sought-after therapeutic target to reverse cardiovascular disease (CVD), to mere biomarker status. HDL is slowly emerging from these dark times due to the HDL flux hypothesis wherein measures of HDL cholesterol efflux capacity (CEC) are better predictors of reduced CVD risk than static HDL-cholesterol (HDL-C) levels. HDL particles are emulsions of metabolites, lipids, protein, and microRNA (miR) built on the backbone of Apolipoprotein A1 (ApoA1) that are growing in their complexity due to the higher sensitivity of the respective “omic” technologies...
July 6, 2018: International Journal of Molecular Sciences
Sidra Islam, Abdul Rouf Mir, Minhal Abidi, Mohd Talha, Atif Zafar, Safia Habib, Moinuddin
The detection of autoantibodies generated against modified proteins that stimulate cellular and humoral immune response has developed a lot of interest in the recent years and a search for biomarkers for the early detection of diseases has increased. IgG protein has earned attention for its possible modifications under hyperglycaemic conditions in rheumatoid arthritis, wherein dicarbonyl stress has been reported to alter the structural integrity of the protein. This report suggests that the interaction of the methylglyoxal with the IgG has consequences in the autoimmunopathology of rheumatoid arthritis...
October 15, 2018: International Journal of Biological Macromolecules
Arunkumar Naik Bukke, Fathima Nazneen Hadi, K Suresh Babu, P Chandramati Shankar
This article contains data on in vitro cytotoxicity activity of chloroform, methanolic and water extracts of leaf and heartwood of Caesalpinia sappan L. a medicinal plant against Breast cancer (MCF-7) and Lung cancer (A-549) cells. This data shows that Brazilin A, a natural bioactive compound in heartwood of Caesalpinia sappan L. induced cell death in breast cancer (MCF-7) cells. The therapeutic property was further proved by docking the Brazilin A molecule against BCL-2 protein (an apoptotic inhibitor) using auto dock tools...
August 2018: Data in Brief
Qingyu Tang, Sayan Chakraborty, Guozhou Xu
Activation of IκB kinase β (IKKβ) is a central event in the NF-κB-mediated canonical pro-inflammatory pathway. Numerous studies have reported that oligomerization-mediated trans autophosphorylation of IKKβ is indispensable for its phosphorylation, leading to its activation and IKKβ-mediated phosphorylation of substrates such as IκB proteins. Moreover, IKKβ's interaction with the NF-κB essential modifier (NEMO) is necessary for IKKβ activation. Interestingly, some viruses encode virulence factors that target IKKβ to inhibit NF-κB-mediated antiviral immune responses...
June 29, 2018: Journal of Biological Chemistry
Xiaobing Deng, Xiaoling Zhang, Bo Tang, Hongbo Liu, Qi Shen, Ying Liu, Luhua Lai
Tumor necrosis factor-α (TNF-α) plays a pivotal role in inflammatory response. Dysregulation of TNF can lead to a variety of disastrous pathological effects, including auto-inflammatory diseases. Antibodies that directly targeting TNF-α have been proven effective in suppressing symptoms of these disorders. Compared to protein drugs, small molecule drugs are normally orally available and less expensive. Till now, peptide and small molecule TNF-α inhibitors are still in the early stage of development, and much more efforts should be made...
2018: Frontiers in Chemistry
Iram Iqbal Hejazi, Rashmin Khanam, Syed Hassan Mehdi, Abdul Roouf Bhat, M Moshahid Alam Rizvi, Sonu Chand Thakur, Fareeda Athar
Plant phytoconstituents have been a valuable source of clinically important anticancer agents. Antioxidant and anticancerous activity of plant Curculigo orchioides Gaertn were explored In vitro antioxidant activity, antioxidant enzyme activity of oxidatively stressed tissue, and cell culture studies on human cancer cell lines HepG2, HeLa and MCF-7 were carried out. Active plant fractions were subjected to GC-MS analysis and compounds selected on the basis of their abundance were screened in silico with the help of Auto Dock 4...
May 2018: Food and Chemical Toxicology
Huiping Liu, Guoning Li, Bin Zhang, Deqing Sun, Jing Wu, Fang Chen, Feng Kong, Yun Luan, Wen Jiang, Rongmei Wang, Xia Xue
Colorectal cancer (CRC) is a major cause of mortality and morbidity. Chronic inflammation is closely associated with the development, progression and prognosis of the majority of intestinal malignancies. In recent years, targeting the nuclear factor (NF)‑κB signaling pathway for CRC therapy has become an attractive strategy. Riccardin D, a novel macrocyclicbis (bibenzyl) compound, was isolated from the Chinese liverwort plant. Previous studies have suggested that Riccardin D exerted chemo‑preventative effects against the intestinal malignancy formation...
April 2018: Molecular Medicine Reports
Deepika Godugu, Karuna Rupula, R B Sashidhar
BACKGROUND: Human serum albumin acts as a carrier protein to a variety of drugs and aids their transport. Andrographis paniculata, a herbal plant has been used as a source of traditional medicine in the Asian countries. Among the various constituents of this plant, andrographolide is the most active and is being used from centuries in the treatment of many chronic and infectious diseases. OBJECTIVE: The present study was designed to evaluate the interaction and binding affinity of andrographolide with HSA, by molecular docking, chromatographic and spectral studies...
2018: Protein and Peptide Letters
Farzana Khan, Moinuddin, Abdul Rouf Mir, Sidra Islam, Minhal Abidi, Mohammed Amir Husain, Rizwan Hasan Khan
Human serum albumin (HSA) - the most abundant plasma protein plays an important role in the transport of endogenous and exogenous molecules in the body. Its modifications have been implicated in a variety of pathological disorders. We have studied the interaction of HNE with HSA at a molecular level by docking experiment and the results suggest a strong interaction between HNE and HSA. Immunological studies revealed that the circulating auto-antibodies in rheumatoid arthritis (RA) patients have a stronger affinity towards HNE-modified HSA...
June 2018: International Journal of Biological Macromolecules
Sun Hong Park, Jeong-Ah Kwak, Sang-Hun Jung, Byeongwoo Ahn, Won-Jea Cho, Cheong-Yong Yun, Chang Seon Na, Bang Yeon Hwang, Jin Tae Hong, Sang-Bae Han, Youngsoo Kim
Mice deficient in the toll-like receptor (TLR) or the myeloid differentiation factor 88 (MyD88) are resistant to acute liver failure (ALF) with sudden death of hepatocytes. Chalcone derivatives from medicinal plants protect from hepatic damages including ALF, but their mechanisms remain to be clarified. Here, we focused on molecular basis of piperidylmethyloxychalcone (PMOC) in the treatment of TLR/MyD88-associated ALF. C57BL/6J mice were sensitized with D-galactosamine (GalN) and challenged with Escherichia coli lipopolysaccharide (LPS, TLR4 agonist) or oligodeoxynucleotide containing unmethylated CpG motif (CpG ODN, TLR9 agonist) for induction of ALF...
November 17, 2017: Experimental & Molecular Medicine
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