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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...
July 16, 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
SunilGowda Sunnaghatta Nagaraja, Vishnuvarthan Krishnamoorthy, Raghavi Raviraj, Alagudinesh Paramasivam, Devipriya Nagarajan
Radiotherapy is used to treat tumors of different origins and nature, but often lead to development of radioresistance and metastasis of cells. Interestingly, radiation induces epithelial-mesenchymal transition (EMT), a process by which epithelial cells undergo mesenchymal phenotype and stimulates tumor progression capability. Our study investigated the effect of Trichostatin A (TSA), a natural derivate isolated from Streptomyces, upon radiation-induced lung EMT and we tried to understand the role of signaling molecules in irradiated lung cancer cells (A549)...
December 2, 2017: Biochemical and Biophysical Research Communications
Javad Saffari-Chaleshtori, Ehsan Heidari-Sureshjani, Fahimeh Moradi, Hojjatollah Molavian Jazi, Esfandiar Heidarian
BACKGROUND: In this study, we demonstrated the effects of the Gallic Acid (GA) molecule on the prostate cancer cells line PC3 using the comet assay (Alkaline electrophoresis) technique and its effects on some important apoptotic factors including BAD (Bcl-2-Associated Death promoter), BAK (Bcl-2 homologous Antagonist/Killer), and BIM (Bcl-2-like protein 11) via simulation analysis by using the Auto Dock and Gromacs software. METHODS: Following the MTT assay on the PC3 cells, and determining IC50, we used three concentrations of GA to around IC50 to treat PC3 cells...
August 2017: Malaysian Journal of Medical Sciences: MJMS
Reguia Mahfoudi, Amar Djeridane, Khedidja Benarous, Emile M Gaydou, Mohamed Yousfi
For the first time, the structure-activity relationships of thirteen synthesized flavonoids have been investigated by evaluating their ability to modulate horseradish peroxidase (HRP) catalytic activity. Indeed, a modified spectrophotometrically method was carried out and optimized using 4-methylcatechol (4-MC) as peroxidase co-substrate. The results show that these flavonoids exhibit a great capacity to inhibit peroxidase with Ki values ranged from 0.14±0.01 to 65±0.04mM. Molecular docking has been achieved using Auto Dock Vina program to discuss the nature of interactions and the mechanism of inhibition...
October 2017: Bioorganic Chemistry
Shengquan Hu, Libin Yuan, Hong Yan, Zhigang Li
Lenalidomide is a type of immunomodulatory agent with anti-tumor activity by mainly expressed in the anti-angiogenesis. In order to enhance the pharmacological activity of Lenalidomide, a series of Lenalidomide derivatives were designed as tumor angiogenesis inhibitors. The potential anti-angiogenesis targets of Lenalidomide derivatives were virtual screened on Auto-Dock 4.0 by using reverse docking method. The six target proteins, such as vascular endothelial growth factor receptor, epidermal growth factor receptor, fibroblast growth factor receptor, BCR-ABL tyrosine kinase, p38 mitogen activated protein kinase and metal protein kinase, were chosen as the targets...
September 1, 2017: Bioorganic & Medicinal Chemistry Letters
Jian Xu, Ju-Xian Wang, Jin-Ming Zhou, Chang-Liang Xu, Bin Huang, Yun Xing, Bin Wang, Rui Luo, Yu-Cheng Wang, Xue-Fu You, Yu Lu, Li-Yan Yu
Protein kinase B (PknB) is one of the Mycobacterium tuberculosis serine/threonine protein kinases and has an essential role in sustaining mycobacterial growth. Here, we identified and characterized a novel small molecule compound named IMB-YH-8 that inhibited PknB and served as anti-mycobacteria lead compound. IMB-YH-8 inhibited PknB auto-phosphorylation and the phosphorylation of GarA by PknB in a dose-dependent manner. The compound did not inhibit human Akt1 or other serine/threonine kinases in M. tuberculosis except for the highly homologous PknA...
July 11, 2017: Scientific Reports
Bei Wu, Alex J McDonald, Kathleen Markham, Celeste B Rich, Kyle P McHugh, Jörg Tatzelt, David W Colby, Glenn L Millhauser, David A Harris
PrPC , the cellular isoform of the prion protein, serves to transduce the neurotoxic effects of PrPSc , the infectious isoform, but how this occurs is mysterious. Here, using a combination of electrophysiological, cellular, and biophysical techniques, we show that the flexible, N-terminal domain of PrPC functions as a powerful toxicity-transducing effector whose activity is tightly regulated in cis by the globular C-terminal domain. Ligands binding to the N-terminal domain abolish the spontaneous ionic currents associated with neurotoxic mutants of PrP, and the isolated N-terminal domain induces currents when expressed in the absence of the C-terminal domain...
May 20, 2017: ELife
Mehreen Zaka, Sheikh Arslan Sehgal, Shagufta Shafique, Bilal Haider Abbasi
From last decade, there has been progressive improvement in computational drug designing. Several diseases are being cured from different plant extracts and products. Rheumatoid Arthritis (RA) is the most shared disease among auto-inflammatory diseases. Tumour necrosis factor (TNF)-α is associated with RA pathway and has adverse effects. Extensive literature review showed that plant species under study (Cannabis sativa, Prunella vulgaris and Withania somnifera) possess anti-inflammatory, anti-arthritic and anti-rheumatic properties...
June 2017: Journal of Molecular Graphics & Modelling
Suhrid R Dutta, Samiran S Gauri, Twisa Ghosh, Suman K Halder, Pradeep K DasMohapatra, Keshab C Mondal, Ananta K Ghosh
We report here the amino acid sequence of an antimicrobial peptide of Antheraea mylitta (peptide fraction II) effectively killed urinary tract associated MDR E. coli (Dutta et al., 2016), as Gly-Gly-Gly-Gly-Gly-Gly-His-Leu-Val-Ala. The physicochemical and biological properties of this peptide were evaluated by computational analysis and its isoelectric point, grand average of hydropathicity and Boman index values were found to be 6.74, 0.42 and -1.17kcal/mol, respectively. One valid model of peptide fraction II was constructed, that contains two antiparallel β sheets with a hairpin and appeared as 'U' shaped structure...
April 15, 2017: Bioorganic & Medicinal Chemistry Letters
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