Jena, N R Pant, Suyash Srivastava, Hemant Kumar
Published in
Journal of biomolecular structure & dynamics
The recent outbreak of the SARS-CoV-2 infection has affected the lives and economy of more than 200 countries. The unavailability of virus-specific drugs has created an opportunity to identify potential therapeutic agents that can control the rapid transmission of this pandemic. Here, the mechanisms of the inhibition of the RNA-dependent RNA polyme...
Roy, Sonam Khan, Shama Jairajpuri, Deeba Shamim Hussain, Afzal Alajmi, Mohamed F Islam, Asimul Luqman, Suaib Parvez, Suhel Hassan, Md Imtaiyaz
Published in
Journal of biomolecular structure & dynamics
Sphingosine kinase 1 (SphK1) and sphingosine-1-phosphate (S1P) signaling regulates numerous diseases such as cancer, diabetes, and inflammation-related ailments, rheumatoid arthritis, atherosclerosis, and multiple sclerosis. The importance of SphK1 in chemo-resistance has been extensively explored in breast, lung, colon, and hepatocellular carcinom...
Kokkat, Johnson George Shelvy, Sreekumar Fayad, Abdulkabeer Muhammed Shabeer T P, Ahammed Umadevi, Palaniyandi Kale, Rajaram Angadi, Ulavappa Basavanneppa Iquebal, Mir Asif Jaiswal, Sarika Rai, Anil
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Published in
Journal of biomolecular structure & dynamics
Rotundone, an oxygenated sesquiterpene compound, responsible for the peppery aroma. The importance of the rotundone in the flavor industry warrants search for the precursor genes in plants. We report in this study, the first on the identification of rotundone backbone genes viz., α-guaiene synthase & α-guaiene oxidase in black pepper. We identified...
Dutta, Madhu Sudan Basu, Soumalee
Published in
Journal of biomolecular structure & dynamics
Extracellular plaques, the hallmark of Alzheimer's disease brains, consist of insoluble amyloid fibrils that result from the aggregation of amyloid beta peptides. None of the few therapeutic options currently adopted, address the cause of the disease. Instead, they reduce symptom of the disease. Inhibition of aggregation or destabilization of aggre...
Khan, Mohd Shahnawaz Tabrez, Shams Al-Okail, Majed S Shaik, Gouse M Bhat, Sheraz Ahmad Rehman, Tabish M Husain, Fohad Mabood AlAjmi, Mohamed F
Published in
Journal of biomolecular structure & dynamics
Methylglyoxal (MG) is a potent glycating agent which reacts with proteins to form advanced glycation end products (AGEs). These chemically stable AGEs crosslink with proteins and could lead to amyloid formation that has the role in several diseases including Alzheimer's and Parkinson's. In this piece of work, glycation-induced conformational change...
Dey, Ashmita Sen, Sagnik Uversky, Vladimir N Maulik, Ujjwal
Published in
Journal of biomolecular structure & dynamics
POU domain class 2 homebox 1 or POU2F1 is broadly known as an important transcription factor. Due to its association with different types of malignancies, POU2F1 became one of the key factors in pancancer analysis. However, in spite of considering this protein as a potential drug target, none of the drug targeting POU2F1 has been designed as of yet...
Fuzo, Carlos Alessandro de Araujo, Luiz Felipe Lemes Pontes, Rafael de Souza Évora, Patricia Martinez Stabeli, Rodrigo Guerino
Published in
Journal of biomolecular structure & dynamics
The recent emergence of Zika virus (ZIKV) has affected many countries, with severe clinical manifestations such as fetal microcephaly and Guillain-Barré syndrome. However, even though it is a major public health concern, there is no approved treatment available. Structural knowledge of the main neutralization regions of the envelope (E) protein of ...
Tang, Shenjiao Sun, Lin Wang, Fangfang
Published in
Journal of biomolecular structure & dynamics
Thyroid hormone receptor (TR) is an important target for the treatment of metabolic diseases. The X-ray crystallographic data for the TR complexed with different ligands were employed to generate feature-based pharmacophore models of the active site of TR receptor. The derived hypothesis was then used to find novel hit compounds through an in silic...
Keita, Hady Dos Santos, Cleydson Breno Rodrigues Ramos, Matheus Mercês Padilha, Elias Carvalho Serafim, Rodolfo Bortolozo Castro, Andres Navarrete Amado, Jesus Rafael Rodriguez da Silva, Gabriel Monteiro Ferreira, Irlon Maciel Giuliatti, Silvana
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Published in
Journal of biomolecular structure & dynamics
The objectives of this study were to extract and purify Bixin from the seeds of Bixa orellana and to evaluate its hypoglycemic activity in vivo, as well as, to conduct an in silico study of selectivity on peroxisome proliferator-activated receptors via molecular docking and molecular dynamics simulations. Oral administration of Bixin (10 mg/kg) sig...
Kaushik, Aman Chandra Mehmood, Aamir Khan, Muhammad Tahir Kumar, Ajay Dai, Xiaofeng Wei, Dong-Qing
Published in
Journal of biomolecular structure & dynamics
