Potential Effect of Tobacco Consumption through Smoking and Chewing Tobacco on IL1beta Protein Expression in Chronic Periodontitis Patients: In Silico Molecular Docking Study
01 Jul 2020-IEEE/ACM Transactions on Computational Biology and Bioinformatics (Institute of Electrical and Electronics Engineers (IEEE))-Vol. 17, Iss: 4, pp 1364-1371
TL;DR: The harmful effect of tobacco may increase the inflammation in periodontia by inducing the inflammatory active site of the IL1β protein in the CP patients.
Abstract: Detrimental effect of bad oral habits, such as smoking and chewing tobacco, on chronic periodontitis (CP) manifest chronic inflammation of gingival tissues which majorly results in gum bleeding, and teeth loss. A genetic association study of Interleukin 1 beta (IL1β) has been conducted in CP patients having smoking and chewing tobacco habits in regular life style. A molecular docking study has been consequently done to analyze the effect of tobacco on CP progression in depth. All statistical evaluation has been done by using SPSS v16.0. The findings of the study show the significant association of IL1β gene polymorphisms with CP increased susceptibility in combination of oral habits as mentioned earlier. The docking profile has showed the highest binding affinity of IL1β protein with the Nicotine derived Nitrosamine Ketone (NNK), one of the derivatives of nicotine which is in-taken through the habits associated with smoking and chewing tobacco. Nicotine, N-nitrosoanabasine, and N-nitrosonornicotine, the other derivatives, have also demonstrated significant impact over the IL1β protein-caused altered expression. Thus, this study concluded that the harmful effect of tobacco may increase the inflammation in periodontia by inducing the inflammatory active site of the IL1β protein in the CP patients.
Citations
More filters
TL;DR: IoT-based sensors upon certain fixation in terms of categorization and proper orientation can be very useful to make a smarter human society, this work can conclude.
49 citations
TL;DR: An in-depth review of most popular wearables for dementia tracking as per the cost, technology wise and application wise characteristics and results show promising aspect of a whole new notion to leverage efficient assistive physio-medical healthcare to the dementia patients and the affected family members to reduce life risks and achieve a better social life.
Abstract: In today's world, 46.8 million people suffer from brain related diseases. Dementia is most prevalent of all. In general scenario, a dementia patient lacks proper guidance in searching out the way to return back at his/her home. Thus, increasing the risk of getting damaged at individual-health level. Therefore, it is important to track their movement in more sophisticated manner as possible. With emergence of wearables, GPS sensors and Internet of Things (IoT), such devices have become available in public domain. Smartphone apps support caregiver to locate the dementia patients in real-time. RF, GSM, 3G, Wi-Fi and 4G technology fill the communication gap between patient and caregiver to bring them closer. In this paper, we incorporated 7 most popular wearables for investigation to seek appropriateness for dementia tracking in recent times in systematic manners. We performed an in-depth review of these wearables as per the cost, technology wise and application wise characteristics. A case novel study i.e. IoT-based Force Sensor Resistance enabled System-FSRIoT, has been proposed and implemented to validate the effectiveness of IoT in the domain of smarter dementia patient tracking in wearable form factor. The results show promising aspect of a whole new notion to leverage efficient assistive physio-medical healthcare to the dementia patients and the affected family members to reduce life risks and achieve a better social life.
39 citations
TL;DR: The results of this study indicate that epidemiological factors especially oral habits also play an important role in the development of chronic periodontitis.
20 citations
TL;DR: A narrative review of the role of selected cytokines and their gene polymorphisms in the pathogenesis of periodontal disease discusses the importance of pro-inflammatory mediators such as cytokines.
Abstract: Periodontal disease (PD) is a chronic inflammatory disease caused by the accumulation of bacterial plaque biofilm on the teeth and the host immune responses. PD pathogenesis is complex and includes genetic, environmental, and autoimmune factors. Numerous studies have suggested that the connection of genetic and environmental factors induces the disease process leading to a response by both T cells and B cells and the increased synthesis of pro-inflammatory mediators such as cytokines. Many studies have shown that pro-inflammatory cytokines play a significant role in the pathogenesis of PD. The studies have also indicated that single nucleotide polymorphisms (SNPs) in cytokine genes may be associated with risk and severity of PD. In this narrative review, we discuss the role of selected cytokines and their gene polymorphisms in the pathogenesis of periodontal disease.
18 citations
Cites background from "Potential Effect of Tobacco Consump..."
...the genotypes of both IL-1α +4845C/T and IL-1β +3954C/T for determining susceptibility in Chinese patients is uncertain [66,67]....
[...]
TL;DR: Sarma et al. as mentioned in this paper investigated the molecular mechanism of the heme protein, hemoglobin (Hb) interaction with sulfa molecule, sulfadiazine (SDZ) through spectroscopic, neutron scattering and molecular modeling techniques.
Abstract: Abstract The molecular mechanism of the heme protein, hemoglobin (Hb) interaction with sulfa molecule, sulfadiazine (SDZ) has been investigated through spectroscopic, neutron scattering and molecular modeling techniques. Absorption and emission spectroscopic studies showed that SDZ molecules were bound to Hb protein, non-cooperatively. The binding affinityof SDZ-Hb complex at standard experimental condition was evaluated to be around (4.2 ± 0.07) ×104, M−1with 1:1 stoichiometry. Drug induced structural perturbation of the 3 D protein moiety was confirmed through circular dichroism (CD), synchronous fluorescence and small angle neutron scattering methods. From the temperature dependent spectrofluorometric studies, the negative standard molar Gibbs energy change suggested the spontaneity of the reaction. The negative enthalpy and positive entropy change(s) indicated towards the involvement of both electrostatic and hydrophobic forces during the association process. Salt dependent fluorescence study revealed major contributions from non-poly-electrolytic forces. Molecular modeling studies determined the probable binding sites, types of interaction involved and the conformational alteration of the compactness of the Hb structure upon interaction with SDZ molecule. Overall, the study provides detailed insights into the binding mechanism of SDZ antibiotics to Hb protein. Communicated by Ramaswamy H. Sarma
7 citations
References
More filters
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
14,026 citations
TL;DR: This topic is explored in terms ofDrug-like physicochemical features, drug-like structural features, a comparison of drug- like and non-drug-like in drug discovery and a discussion of how drug-Like features relate to clinical success.
3,499 citations
"Potential Effect of Tobacco Consump..." refers background in this paper
...that [22], in general, an orally active drug has no more than...
[...]
TL;DR: This review presents a brief introduction of the available molecular docking methods, and their development and applications in drug discovery, and a recently developed local move Monte Carlo based approach is introduced.
Abstract: Molecular docking has become an increasingly important tool for drug discovery. In this review, we present a brief introduction of the available molecular docking methods, and their development and applications in drug discovery. The relevant basic theories, including sampling algorithms and scoring functions, are summarized. The differences in and performance of available docking software are also discussed. Flexible receptor molecular docking approaches, especially those including backbone flexibility in receptors, are a challenge for available docking methods. A recently developed Local Move Monte Carlo (LMMC) based approach is introduced as a potential solution to flexible receptor docking problems. Three application examples of molecular docking approaches for drug discovery are provided.
1,787 citations
Additional excerpts
...effective interaction between protein and ligands [14]....
[...]
TL;DR: The protein-ligand interaction profiler (PLIP) is presented, a novel web service for fully automated detection and visualization of relevant non-covalent protein–ligand contacts in 3D structures, freely available at projects.tu-dresden.de/plip-web.
Abstract: The characterization of interactions in protein-ligand complexes is essential for research in structural bioinformatics, drug discovery and biology. However, comprehensive tools are not freely available to the research community. Here, we present the protein-ligand interaction profiler (PLIP), a novel web service for fully automated detection and visualization of relevant non-covalent protein-ligand contacts in 3D structures, freely available at projects.biotec.tu-dresden.de/plip-web. The input is either a Protein Data Bank structure, a protein or ligand name, or a custom protein-ligand complex (e.g. from docking). In contrast to other tools, the rule-based PLIP algorithm does not require any structure preparation. It returns a list of detected interactions on single atom level, covering seven interaction types (hydrogen bonds, hydrophobic contacts, pi-stacking, pi-cation interactions, salt bridges, water bridges and halogen bonds). PLIP stands out by offering publication-ready images, PyMOL session files to generate custom images and parsable result files to facilitate successive data processing. The full python source code is available for download on the website. PLIP's command-line mode allows for high-throughput interaction profiling.
1,223 citations
"Potential Effect of Tobacco Consump..." refers background in this paper
...analysis regarding ionic interaction of protein-ligand was done in PLIP [25], [26]....
[...]
TL;DR: This survey paper summarizes the current state-of-the-art of Internet of Things architectures in various domains systematically and proposes to solve real-life problems by building and deployment of powerful Internet of Nothing notions.
942 citations
"Potential Effect of Tobacco Consump..." refers background in this paper
..., physical or digital among each other by means of advanced communication technologies [43], [44], [45]....
[...]