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Virtual screening of the inhibitors targeting at the viral protein 40 of Ebola virus

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Infectious Diseases of Poverty 2016年第1期5卷 97-106页

作者： V.Karthick N.Nagasundaram c.george priya doss chiranjib chakraborty R.Siva Aiping Lu Ge Zhang Hailong Zhu School of chinese Medicine Hong Kong Baptist UniversityKowloon TongHong Kong Department of Integrative Biology School of Biosciences and TechnologyVIT UniversityVelloreTamil NaduIndia Department of Bioinformatics School of Computer and Information SciencesGalgotias UniversityNoidaIndia Department of Biotechnology School of Biosciences and TechnologyVIT UniversityVelloreTamil NaduIndia

Background:The Ebola virus is highly pathogenic and destructive to humans and other *** Ebola virus encodes viral protein 40(VP40),which is highly expressed and regulates the assembly and release of viral particles in the host *** VP40 plays a prominent role in the life cycle of the Ebola virus,it is considered as a key target for antiviral ***,there is currently no FDA-approved drug for treating Ebola virus infection,resulting in an urgent need to develop effective antiviral inhibitors that display good safety profiles in a short ***:This study aimed to screen the effective lead candidate against Ebola ***,the lead molecules were filtered based on the docking ***,Lipinski rule of five and the other drug likeliness properties are predicted to assess the safety profile of the lead ***,molecular dynamics simulations was performed to validate the lead ***:Our results revealed that emodin-8-beta-D-glucoside from the Traditional chinese Medicine Database(TcMD)represents an active lead candidate that targets the Ebola virus by inhibiting the activity of VP40,and displays good pharmacokinetic ***:This report will considerably assist in the development of the competitive and robust antiviral agents against Ebola infection.

关键词： Ebola VP40 Traditional chinese Medicine Database Molecular docking Molecular dynamics

Influence of the SNPs on the structural stability of cBS protein： Insight from molecular dynamics simulations

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Frontiers in Biology 2014年第6期9卷 504-518页

作者： c. george priya doss B. RAJITH R. MAGESH A. ASHISH KUMAR Medical Biotechnology Division School of Biosciences and Technology VIT University Vellore-14 TamilNadu India Department of Btotechnology Faculty of Biomedical Sciences Technology & Research Sri Ramachandra University Chennai-600116 TamilNadu India Biomformatlcs Division School of Biosciences and Technology VIT University Vellore-14 TamilNadu lndia

cystathionine β-synthase is an essential enzyme of the trans-suifuration pathway that condenses serine with homocysteine to form cystathionine. Missense mutations in cBS are the major cause of inherited homocystinuria, and the detailed effect of disease associated amino acid substitutions on the structure and stability of human cBS is yet unknown. Here, we apply a unique approach in combining in silico tools and molecular dynamics simulation to provide structural and functional insight into the effect of SNP on the stability and activity of mutant cBS. In addition, principal component analysis and free energy landscape were used to predict the collective motions, thermodynamic stabilities and essential subspace relevant to cBS function. The obtained results indicate that c109R, E176K and D376N mutations have the diverse effect on dynamic behavior of cBS protein. We found that highly conserved D376N mutation, which is present in the active pocket, affects the protein folding mechanism. Our strategy may provide a way in near future to understand and study effects of functional nsSNPs and their role in causing homocystinuria.

关键词： cBS in silico molecular dynamics simulation SNPs

Functional and structural characterization of missense mutations in PAX6 gene

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Frontiers in Biology 2015年第4期10卷 377-385页

作者： S. Udhaya Kumar N. priyanka, P. Sneha c. george priya doss Medical Biotechnology Division School of Biosciences and Technology VIT University Vellore Tamil Nadu 632014 India

The PAX6 gene belongs to the Paired box （PAX） family of transcription factors that is tissue specific and required for the differentiation and proliferation of cells in embryonic development. PAX6 regulates the pattern formation in early developmental stages. This function of PAX6 protein enables the successful completion of neurogenesis and oculogenesis in most animals such as mice, Drosophila and some other model organisms including humans. A variation in the sequence of PAX6 gene may alter the function and structure of the protein. Such changes can produce adverse effects on functioning of the PAX6 protein which were clinically observed to occur in a broad range of ocular defects such as aniridia in humans. We employed in silico prediction methods such as SIFT, PolyPhen 2; I mutant 3.0, SNAP, SNPs＆GO, and PHD-SNP to screen the pathogenic missense mutation in PAX6 and DNA binding sites by BindN and BindN ＋. Furthermore, we employed KD4V server to examine the structural and functional modifications that occur in the PAX6 protein as a result of mutation. Based on the results obtained from the in silico prediction methods, we carried out modeling analysis for V53L, I56T, G64V, and I87R to visualize the impact of mutation in structural context.

关键词： PAX6 missense mutation DNA-protein

computational and Structural Investigation of Deleterious Functional SNPs in Breast cancer BRcA2 Gene

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生物工程学报 2008年第5期24卷 851-856页

作者： Rajasekaran R george priya doss Sudandiradoss c Ramanathan K Rituraj Purohit Rao Sethumadhavan School of Biotechnology Chemical and Biomedical Engineering Bioinformatics Division Vellore Institute of Technology University Vellore 632014Tamil Nadu India.

In this work, we have analyzed the genetic variation that can alter the expression and the function in BRcA2 gene using computational methods. Out of the total 534 SNPs, 101 were found to be non synonymous (nsSNPs). Among the 7 SNPs in the untranslated region, 3 SNPs were found in 5′ and 4 SNPs were found in 3′ un-translated regions (UTR). Of the nsSNPs 20.7% were found to be damaging by both SIFT and PolyPhen server among the 101 nsSNPs investigated. UTR resource tool suggested that 2 SNPs in the 5′ UTR region and 4 SNPs in the 3′ UTR regions might change the protein expression levels. The mutation from asparagine to isoleucine at the position 3124 of the native protein of BRcA2 gene was most deleterious by both SIFT and PolyPhen servers. A structural analysis of this mutated protein and the native protein was made which had an RMSD value of 0.301 nm. Based on this work, we proposed that this most deleterious nsSNP with an SNPid rs28897759 is an important candidate for the cause of breast cancer by BRcA2 gene.

关键词：乳癌治疗方法临床分析基因

Novel Block chain Technique for Data Privacy and Access Anonymity in Smart Healthcare

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Intelligent Automation & Soft computing 2023年第1期35卷 243-259页

作者： J.priya c.Palanisamy Department of Information Technology Bannari Amman Institute of TechnologyErode638401TamilnaduIndia

The Internet of Things (IoT) and cloud computing are gaining popularity due to their numerous advantages, including the efficient utilization of internetand computing resources. In recent years, many more IoT applications have beenextensively used. For instance, Healthcare applications execute computations utilizing the user’s private data stored on cloud servers. However, the main obstaclesfaced by the extensive acceptance and usage of these emerging technologies aresecurity and privacy. Moreover, many healthcare data management system applications have emerged, offering solutions for distinct circumstances. But still, theexisting system has issues with specific security issues, privacy-preserving rate,information loss, etc. Hence, the overall system performance is reduced significantly. A unique blockchain-based technique is proposed to improve anonymityin terms of data access and data privacy to overcome the above-mentioned ***, the registration phase is done for the device and the user. After that, theGeo-Location and IP Address values collected during registration are convertedinto Hash values using Adler 32 hashing algorithm, and the private and publickeys are generated using the key generation centre. Then the authentication is performed through login. The user then submits a request to the blockchain server,which redirects the request to the associated IoT device in order to obtain thesensed IoT data. The detected data is anonymized in the device and stored inthe cloud server using the Linear Scaling based Rider Optimization algorithmwith integrated KL Anonymity (LSR-KLA) approach. After that, the Time-stamp-based Public and Private Key Schnorr Signature (TSPP-SS) mechanismis used to permit the authorized user to access the data, and the blockchain servertracks the entire transaction. The experimental findings showed that the proposedLSR-KLA and TSPP-SS technique provides better performance in terms of higherprivacy-preserving rate, lower info

关键词： Adler 32 hashing algorithm linear scaling based rider optimization algorithm with integrated KL anonymity(LSR-KLA) timestamp-based public and private key schnorr signature(TSPP-SS) blockchain internet of things(IoT) healthcare

Sessile serrated adenomas in the proximal colon are likely to be flat,large and occur in smokers

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World Journal of Gastroenterology 2013年第32期19卷 5271-5277页

作者： Tarun Rustagi priya Rangasamy Matthew Myers Melinda Sanders Haleh Vaziri george Y Wu John W Birk Petr Protiva Joseph c Anderson Section of Digestive Diseases Department of Internal MedicineYale University School of MedicineNew HavenCT 06520United States Department of Gastroenterology University of Connecticut Health CenterFarmingtonCT 06032United States Department of Pathology University of Connecticut Health CenterFarmingtonCT 06063United States Department of Gastroenterology VA West HavenYale School of MedicineNew HavenCT 06520United States Department of Gastroenterology VA Medical CenterWindsorVT 05009United States The Geisel School of Medicine at Dartmouth Medical HanoverNH 03755United States

AIM:To examine the epidemiology and the morphology of the proximal sessile serrated adenomas(SSAs).METHODS:We conducted a retrospective study to identify patients with SSAs using a university-based hospital pathology database query from January 2007to April *** collected included:age,gender,ethnicity,body mass index,diabetes,smoking,family history of colorectal cancer,aspirin,and statin *** collected data on morphology of SSAs including site(proximal or distal),size,and endoscopic appearance(flat or protuberant).We also compared proximal SSAs to proximal tubular adenomas detected during same time ***:One hundred and twenty patients with SSAs were identified:61%were distal and 39%were proximal *** SSAs were more likely to be flat than distal(100%vs 78%respectively;P=0.0001).Proximal SSAs were more likely to occur in smokers(OR=2.63;95%cI:1.17-5.90;P=0.02)and in patients with family history of colorectal cancer(OR=4.72;95%cI:1.43-15.55;P=0.01)compared to *** SSAs were statistically more likely to be≥6 mm in size(OR=2.94;P=0.008),and also more likely to be large(≥1 cm)(OR=4.55;P=0.0005)compared to the distal *** were more likely to have proximal(P=0.02),flat(P=0.01)and large(P=0.007)SSAs compared to *** to proximal tubular adenomas,proximal SSAs were more likely to be large and occur in ***:Proximal SSAs which accounted for two-fifths of all SSAs were more likely to present as flat lesions,larger SSAs,and were more likely to occur in smokers and in patients with family history of colorectal *** data has implications for colorectal cancer screening.

关键词： Proximal Sessile Serrated Adenoma colonoscopy colorectal cancer Smoking

Honey Badger Algorithm Based clustering with Routing Protocol for Wireless Sensor Networks

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Intelligent Automation & Soft computing 2023年第3期35卷 3199-3212页

作者： K.Arutchelvan R.Sathiya priya c.Bhuvaneswari Department of computer and Information Science Annamalai UniversityChidambaramTamilnaduIndia Department of computer Science Government Arts and Science CollegeThiruvennainallurTamil NaduIndia

Wireless sensor network(WSN)includes a set of self-organizing and homogenous nodes employed for data collection and tracking *** comprises a massive set of nodes with restricted energy and processing *** dissipation is a major concern involved in the design of *** and routing protocols are considered effective ways to reduce the quantity of energy dissipation using metaheuristic *** order to design an energy aware cluster-based route planning scheme,this study introduces a novel Honey Badger Based clustering with African Vulture Optimization based Routing(HBAc-AVOR)protocol for *** presented HBAc-AVOR model mainly aims to cluster the nodes in WSN effectually and organize the routes in an energy-efﬁcient *** presented HBAc-AVOR model follows a two stage *** the initial stage,the HBAc technique is exploited to choose an opti-mal set of cluster heads(cHs)utilizing aﬁtness function involving many input ***,the AVOR approach was executed for determining the optimal routes to BS and thereby lengthens the lifetime of WSN.A detailed simulation analysis was executed to highlight the increased outcomes of the HBAc-AVOR *** comparing with existing techniques,the HBAc-AVOR model has outperformed existing techniques with maximum lifetime.

关键词： cluster based routing wireless sensor networks objective function lifetime metaheuristics

Investigation of Terminal Group Effect on Electron Transport Through Open Molecular Structures

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communications in Theoretical Physics 2013年第5期59卷 649-654页

作者： c. Preferencial Kala P. Aruna priya D. John Thiruvadigal Department of Physics and Nano Technology Center for Materials Science and NanodevicesSRM University Department of Electronics and communication Engineering Center for Materials Science and NanodevicesSRM University

The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green’s function (NEGF) formalism combined with extended Huckel theory (EHT). Au-molecule-Au junctions are constructed with borazine and BcN unit structure as core molecule and sulphur (S), oxygen (O), selenium (Se) and cyano-group (cN) as terminal groups. The electron transport characteristics of the borazine and BcN molecular systems are analyzed through the transmission spectra and the current-voltage curve. The results demonstrate that the terminal groups modifying the transport behaviors of these systems in a controlled way. Our result shows that, selenium is the best linker to couple borazine to Au electrode and oxygen is the best one to couple BcN to Au electrode. Furthermore, the results of borazine systems are compared with that of BcN molecular systems and are discussed. Simulation results show that the conductance through BcN molecular systems is four times larger than the borazine molecular systems. Negative differential resistance behavior is observed with borazine-cN system and the saturation feature appears in BcN systems.

关键词： molecular electronics extended Huckel theory (EHT) nonequilibrium Green’s function (NEGF) quantum transport

Readily available alkylbenzenes as precursors for the one-pot preparation of buta-1,3-dienes under DDQ visible-light photocatalysis in benzotrifluoride

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Organic chemistry Frontiers 2022年第5期9卷 1395-1402页

作者： Palani Natarajan Deachen chuskit priya Department of chemistry&centre for Advanced Studies in chemistry Panjab UniversityChandigarh-160014India

Easily accessible alkylbenzenes are highly valuable starting materials and solvents in synthetic organic chemistry for the production of pharmaceuticals,plastics,synthetic rubber,dyes,etc.

关键词： alkyl visible rubber