<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Adhav, Anmol</style></author><author><style face="normal" font="default" size="100%">Harne, Shrikant</style></author><author><style face="normal" font="default" size="100%">Bhide, Amey</style></author><author><style face="normal" font="default" size="100%">Giri, Ashok</style></author><author><style face="normal" font="default" size="100%">Gayathri, Pananghat</style></author><author><style face="normal" font="default" size="100%">Joshi, Rakesh</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Mechanistic insights into enzymatic catalysis by trehalase from the insect gut endosymbiont Enterobacter cloacae</style></title><secondary-title><style face="normal" font="default" size="100%">FEBS Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Enterobacter cloacae</style></keyword><keyword><style  face="normal" font="default" size="100%">Plutella xylostella</style></keyword><keyword><style  face="normal" font="default" size="100%">structural analysis</style></keyword><keyword><style  face="normal" font="default" size="100%">trehalase</style></keyword><keyword><style  face="normal" font="default" size="100%">validoxylamine A</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2019</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAY</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">286</style></volume><pages><style face="normal" font="default" size="100%">1700-1716</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Energy metabolism in the diamondback moth Plutella xylostella is facilitated by trehalase, an enzyme which assists in trehalose hydrolysis, from the predominant gut bacterium Enterobacter cloacae. We report the biochemical and structural characterization of recombinant trehalase from E. cloacae (Px_EclTre). Px_EclTre showed K-M of 1.47 (+/- 0.05) mm, k(cat) of 6254.72 min(-1) and V-max 0.2 (+/- 0.002) mm center dot min(-1) at 55 degrees C and acidic pH. Crystal structures of Px_EclTre were determined in the ligand-free form and bound to the inhibitor Validoxylamine A. The crystal structure of the ligand-free form, unavailable until now for any other bacterial trehalases, enabled us to delineate the conformational changes accompanying ligand binding in trehalases. Multiple salt bridges were identified that potentially facilitated closure of a hood over the substrate-binding site. A cluster of five tryptophans lined the -1 substrate-binding subsite, interacted with crucial active site residues and contributed to both trehalase activity and stability. The importance of these residues in enzyme activity was further validated by mutagenesis studies. Many of these identified residues form part of signature motifs and other conserved sequences in trehalases. The structure analysis thus led to the assignment of the functional role to these conserved residues. This information can be further explored for the design of effective inhibitors against trehalases.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">9</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;
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</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Singh, Prateek</style></author><author><style face="normal" font="default" size="100%">Ujjainiya, Rajat</style></author><author><style face="normal" font="default" size="100%">Prakash, Satyartha</style></author><author><style face="normal" font="default" size="100%">Naushin, Salwa</style></author><author><style face="normal" font="default" size="100%">Sardana, Viren</style></author><author><style face="normal" font="default" size="100%">Bhatheja, Nitin</style></author><author><style face="normal" font="default" size="100%">Singh, Ajay Pratap</style></author><author><style face="normal" font="default" size="100%">Barman, Joydeb</style></author><author><style face="normal" font="default" size="100%">Kumar, Kartik</style></author><author><style face="normal" font="default" size="100%">Gayali, Saurabh</style></author><author><style face="normal" font="default" size="100%">Khan, Raju</style></author><author><style face="normal" font="default" size="100%">Rawat, Birendra Singh</style></author><author><style face="normal" font="default" size="100%">Tallapaka, Karthik Bharadwaj</style></author><author><style face="normal" font="default" size="100%">Anumalla, Mahesh</style></author><author><style face="normal" font="default" size="100%">Lahiri, Amit</style></author><author><style face="normal" font="default" size="100%">Kar, Susanta</style></author><author><style face="normal" font="default" size="100%">Bhosale, Vivek</style></author><author><style face="normal" font="default" size="100%">Srivastava, Mrigank</style></author><author><style face="normal" font="default" size="100%">Mugale, Madhav Nilakanth</style></author><author><style face="normal" font="default" size="100%">Pandey, C. P.</style></author><author><style face="normal" font="default" size="100%">Khan, Shaziya</style></author><author><style face="normal" font="default" size="100%">Katiyar, Shivani</style></author><author><style face="normal" font="default" size="100%">Raj, Desh</style></author><author><style face="normal" font="default" size="100%">Ishteyaque, Sharmeen</style></author><author><style face="normal" font="default" size="100%">Khanka, Sonu</style></author><author><style face="normal" font="default" size="100%">Rani, Ankita</style></author><author><style face="normal" font="default" size="100%">Promila</style></author><author><style face="normal" font="default" size="100%">Sharma, Jyotsna</style></author><author><style face="normal" font="default" size="100%">Seth, Anuradha</style></author><author><style face="normal" font="default" size="100%">Dutta, Mukul</style></author><author><style face="normal" font="default" size="100%">Saurabh, Nishant</style></author><author><style face="normal" font="default" size="100%">Veerapandian, Murugan</style></author><author><style face="normal" font="default" size="100%">Venkatachalam, Ganesh</style></author><author><style face="normal" font="default" size="100%">Bansal, Deepak</style></author><author><style face="normal" font="default" size="100%">Gupta, Dinesh</style></author><author><style face="normal" font="default" size="100%">Halami, Prakash M.</style></author><author><style face="normal" font="default" size="100%">Peddha, Muthukumar Serva</style></author><author><style face="normal" font="default" size="100%">Veeranna, Ravindra P.</style></author><author><style face="normal" font="default" size="100%">Pal, Anirban</style></author><author><style face="normal" font="default" size="100%">Singh, Ranvijay Kumar</style></author><author><style face="normal" font="default" size="100%">Anandasadagopan, Suresh Kumar</style></author><author><style face="normal" font="default" size="100%">Karuppanan, Parimala</style></author><author><style face="normal" font="default" size="100%">Rahman, Syed Nasar</style></author><author><style face="normal" font="default" size="100%">Selvakumar, Gopika</style></author><author><style face="normal" font="default" size="100%">Venkatesan, Subramanian</style></author><author><style face="normal" font="default" size="100%">Karmakar, Malay Kumar</style></author><author><style face="normal" font="default" size="100%">Sardana, Harish Kumar</style></author><author><style face="normal" font="default" size="100%">Kothari, Anamika</style></author><author><style face="normal" font="default" size="100%">Parihar, Devendra Singh</style></author><author><style face="normal" font="default" size="100%">Thakur, Anupma</style></author><author><style face="normal" font="default" size="100%">Saifi, Anas</style></author><author><style face="normal" font="default" size="100%">Gupta, Naman</style></author><author><style face="normal" font="default" size="100%">Singh, Yogita</style></author><author><style face="normal" font="default" size="100%">Reddu, Ritu</style></author><author><style face="normal" font="default" size="100%">Gautam, Rizul</style></author><author><style face="normal" font="default" size="100%">Mishra, Anuj</style></author><author><style face="normal" font="default" size="100%">Mishra, Avinash</style></author><author><style face="normal" font="default" size="100%">Gogeri, Iranna</style></author><author><style face="normal" font="default" size="100%">Rayasam, Geethavani</style></author><author><style face="normal" font="default" size="100%">Padwad, Yogendra</style></author><author><style face="normal" font="default" size="100%">Patial, Vikram</style></author><author><style face="normal" font="default" size="100%">Hallan, Vipin</style></author><author><style face="normal" font="default" size="100%">Singh, Damanpreet</style></author><author><style face="normal" font="default" size="100%">Tirpude, Narendra</style></author><author><style face="normal" font="default" size="100%">Chakrabarti, Partha</style></author><author><style face="normal" font="default" size="100%">Maity, Sujay Krishna</style></author><author><style face="normal" font="default" size="100%">Ganguly, Dipyaman</style></author><author><style face="normal" font="default" size="100%">Sistla, Ramakrishna</style></author><author><style face="normal" font="default" size="100%">Balthu, Narender Kumar</style></author><author><style face="normal" font="default" size="100%">Kumar, Kiran A.</style></author><author><style face="normal" font="default" size="100%">Ranjith, Siva</style></author><author><style face="normal" font="default" size="100%">Kumar, B. Vijay</style></author><author><style face="normal" font="default" size="100%">Jamwal, Piyush Singh</style></author><author><style face="normal" font="default" size="100%">Wali, Anshu</style></author><author><style face="normal" font="default" size="100%">Ahmed, Sajad</style></author><author><style face="normal" font="default" size="100%">Chouhan, Rekha</style></author><author><style face="normal" font="default" size="100%">Gandhi, Sumit G.</style></author><author><style face="normal" font="default" size="100%">Sharma, Nancy</style></author><author><style face="normal" font="default" size="100%">Rai, Garima</style></author><author><style face="normal" font="default" size="100%">Irshad, Faisal</style></author><author><style face="normal" font="default" size="100%">Jamwal, Vijay Lakshmi</style></author><author><style face="normal" font="default" size="100%">Paddar, Masroor Ahmad</style></author><author><style face="normal" font="default" size="100%">Khan, Sameer Ullah</style></author><author><style face="normal" font="default" size="100%">Malik, Fayaz</style></author><author><style face="normal" font="default" size="100%">Ghosh, Debashish</style></author><author><style face="normal" font="default" size="100%">Thakkar, Ghanshyam</style></author><author><style face="normal" font="default" size="100%">Barik, S. K.</style></author><author><style face="normal" font="default" size="100%">Tripathi, Prabhanshu</style></author><author><style face="normal" font="default" size="100%">Satija, Yatendra Kumar</style></author><author><style face="normal" font="default" size="100%">Mohanty, Sneha</style></author><author><style face="normal" font="default" size="100%">Khan, Md Tauseef</style></author><author><style face="normal" font="default" size="100%">Subudhi, Umakanta</style></author><author><style face="normal" font="default" size="100%">Sen, Pradip</style></author><author><style face="normal" font="default" size="100%">Kumar, Rashmi</style></author><author><style face="normal" font="default" size="100%">Bhardwaj, Anshu</style></author><author><style face="normal" font="default" size="100%">Gupta, Pawan</style></author><author><style face="normal" font="default" size="100%">Sharma, Deepak</style></author><author><style face="normal" font="default" size="100%">Tuli, Amit</style></author><author><style face="normal" font="default" size="100%">Chaudhuri, Saumya Ray</style></author><author><style face="normal" font="default" size="100%">Krishnamurthi, Srinivasan</style></author><author><style face="normal" font="default" size="100%">Prakash, L.</style></author><author><style face="normal" font="default" size="100%">Rao, V. Ch</style></author><author><style face="normal" font="default" size="100%">Singh, B. N.</style></author><author><style face="normal" font="default" size="100%">Chaurasiya, Arvindkumar</style></author><author><style face="normal" font="default" size="100%">Chaurasiya, Meera</style></author><author><style face="normal" font="default" size="100%">Bhadange, Mayuri</style></author><author><style face="normal" font="default" size="100%">Likhitkar, Bhagyashree</style></author><author><style face="normal" font="default" size="100%">Mohite, Sharada</style></author><author><style face="normal" font="default" size="100%">Patil, Yogita</style></author><author><style face="normal" font="default" size="100%">Kulkarni, Mahesh</style></author><author><style face="normal" font="default" size="100%">Joshi, Rakesh</style></author><author><style face="normal" font="default" size="100%">Pandya, Vaibhav</style></author><author><style face="normal" font="default" size="100%">Mahajan, Sachin</style></author><author><style face="normal" font="default" size="100%">Patil, Amita</style></author><author><style face="normal" font="default" size="100%">Samson, Rachel</style></author><author><style face="normal" font="default" size="100%">Vare, Tejas</style></author><author><style face="normal" font="default" size="100%">Dharne, Mahesh</style></author><author><style face="normal" font="default" size="100%">Giri, Ashok</style></author><author><style face="normal" font="default" size="100%">Mahajan, Sachin</style></author><author><style face="normal" font="default" size="100%">Paranjape, Shilpa</style></author><author><style face="normal" font="default" size="100%">Sastry, G. Narahari</style></author><author><style face="normal" font="default" size="100%">Kalita, Jatin</style></author><author><style face="normal" font="default" size="100%">Phukan, Tridip</style></author><author><style face="normal" font="default" size="100%">Manna, Prasenjit</style></author><author><style face="normal" font="default" size="100%">Romi, Wahengbam</style></author><author><style face="normal" font="default" size="100%">Bharali, Pankaj</style></author><author><style face="normal" font="default" size="100%">Ozah, Dibyajyoti</style></author><author><style face="normal" font="default" size="100%">Sahu, RaviKumar</style></author><author><style face="normal" font="default" size="100%">Dutta, Prachurjya</style></author><author><style face="normal" font="default" size="100%">Singh, Moirangthem Goutam</style></author><author><style face="normal" font="default" size="100%">Gogoi, Gayatri</style></author><author><style face="normal" font="default" size="100%">Tapadar, Yasmin Begam</style></author><author><style face="normal" font="default" size="100%">Babu, Elapavalooru V. S. S. K.</style></author><author><style face="normal" font="default" size="100%">Sukumaran, Rajeev K.</style></author><author><style face="normal" font="default" size="100%">Nair, Aishwarya R.</style></author><author><style face="normal" font="default" size="100%">Puthiyamadam, Anoop</style></author><author><style face="normal" font="default" size="100%">Valappil, Prajeesh Kooloth</style></author><author><style face="normal" font="default" size="100%">Prasannakumari, Adrash Velayudhan Pillai</style></author><author><style face="normal" font="default" size="100%">Chodankar, Kalpana</style></author><author><style face="normal" font="default" size="100%">Damare, Samir</style></author><author><style face="normal" font="default" size="100%">Agrawal, Ved Varun</style></author><author><style face="normal" font="default" size="100%">Chaudhary, Kumardeep</style></author><author><style face="normal" font="default" size="100%">Agrawal, Anurag</style></author><author><style face="normal" font="default" size="100%">Sengupta, Shantanu</style></author><author><style face="normal" font="default" size="100%">Dash, Debasis</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Machine learning-based approach to determine infection status in recipients of BBV152 (Covaxin) whole-virion inactivated SARS-CoV-2 vaccine for serological surveys</style></title><secondary-title><style face="normal" font="default" size="100%">Computers in Biology and Medicine</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BBV152</style></keyword><keyword><style  face="normal" font="default" size="100%">Covaxin</style></keyword><keyword><style  face="normal" font="default" size="100%">COVID-19</style></keyword><keyword><style  face="normal" font="default" size="100%">Ensemble methods</style></keyword><keyword><style  face="normal" font="default" size="100%">Infection</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">SARS-CoV-2</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUL</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">146</style></volume><pages><style face="normal" font="default" size="100%">105419</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Data science has been an invaluable part of the COVID-19 pandemic response with multiple applications, ranging from tracking viral evolution to understanding the vaccine effectiveness. Asymptomatic breakthrough infections have been a major problem in assessing vaccine effectiveness in populations globally. Serological discrimination of vaccine response from infection has so far been limited to Spike protein vaccines since whole virion vaccines generate antibodies against all the viral proteins. Here, we show how a statistical and machine learning (ML) based approach can be used to discriminate between SARS-CoV-2 infection and immune response to an inactivated whole virion vaccine (BBV152, Covaxin). For this, we assessed serial data on antibodies against Spike and Nucleocapsid antigens, along with age, sex, number of doses taken, and days since last dose, for 1823 Covaxin recipients. An ensemble ML model, incorporating a consensus clustering approach alongside the support vector machine model, was built on 1063 samples where reliable qualifying data existed, and then applied to the entire dataset. Of 1448 self-reported negative subjects, our ensemble ML model classified 724 to be infected. For method validation, we determined the relative ability of a random subset of samples to neutralize Delta versus wild-type strain using a surrogate neutralization assay. We worked on the premise that antibodies generated by a whole virion vaccine would neutralize wild type more efficiently than delta strain. In 100 of 156 samples, where ML prediction differed from self-reported uninfected status, neutralization against Delta strain was more effective, indicating infection. We found 71.8% subjects predicted to be infected during the surge, which is concordant with the percentage of sequences classified as Delta (75.6%-80.2%) over the same period. Our approach will help in real-world vaccine effectiveness assessments where whole virion vaccines are commonly used.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
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	6.698&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ghosh, Debajeet</style></author><author><style face="normal" font="default" size="100%">Bansode, Sneha</style></author><author><style face="normal" font="default" size="100%">Joshi, Rakesh</style></author><author><style face="normal" font="default" size="100%">Kolte, Baban</style></author><author><style face="normal" font="default" size="100%">Gacche, Rajesh</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Molecular elucidation of pancreatic elastase inhibition by baicalein</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Biomolecular Structure &amp; Dynamics</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Baicalein</style></keyword><keyword><style  face="normal" font="default" size="100%">elastase</style></keyword><keyword><style  face="normal" font="default" size="100%">Enzyme inhibition</style></keyword><keyword><style  face="normal" font="default" size="100%">molecular interaction</style></keyword><keyword><style  face="normal" font="default" size="100%">sivelestat</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUL</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">40</style></volume><pages><style face="normal" font="default" size="100%">5759-5768</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	The serine protease, elastase exists in various forms and plays diverse roles in the human body. Pharmacological inhibition of elastase has been investigated for its therapeutic role in managing conditions such as diabetes, pneumonia and arthritis. Sivelestat, a synthetic molecule, is the only elastase inhibitor to have been approved by any major drug regulatory authority (PMDA, in this case) - but still has failed to attain widespread clinical usage owing to its high price, cumbersome administration and obscure long-term safety profile. In order to find a relatively better-suited alternative, screening was conducted using plant flavonoids, which yielded baicalein, a molecule that showed robust inhibition against Pancreatic Elastase inhibition (IC50: 3.53 mu M). Other than having a considerably lower IC(50)than sivelestat, baicalein is also cheaper, safer and easier to administer. While MicroScale Thermophoresis validated baicalein-elastase interaction, enzyme-kinetic studies, molecular docking and molecular dynamic simulation revealed the mode of inhibition to be non-competitive. Baicalein exhibited binding to a distinct allosteric site on the enzyme. The current study demonstrates the elastase inhibition properties of baicalein in an in-vitro and in-silico environment.&lt;/p&gt;
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