Modi, Siddharth J Kulkarni, Vithal M
Published in
Journal of biomolecular structure & dynamics
The conserved three-dimensional structure of receptor tyrosine kinases (RTKs) has been varyingly observed in prokaryotes to humans that actively participate in the phosphorylation process of tyrosine residues in the protein, which results in the alteration of protein's function. Mutation and transcriptional or post-translational modifications lead ...
Ben Hlima, Hajer Farhat, Ameny Akermi, Sarra Khemakhem, Bassem Ben Halima, Youssef Michaud, Philippe Fendri, Imen Abdelkafi, Slim
Published in
The Science of the Total Environment
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Shahanshah, Mohd Fardeen Husain Anvitha, D. Gupta, Vandana
Published in
Physics and Chemistry of the Earth (2002)
Since its inception, SARS-CoV-2 has crossed all borders and continues rampaging around the globe, causing profound economic damage and heavy burden on the scientific community and the healthcare fraternity and facilities. With the emergence of new variants, the global pandemic has prolonged and raised concerns regarding the existing therapies. Most...
Mahapatra, Manoj Kumar Karuppasamy, Muthukumar
Published in
Computer Aided Drug Design (CADD) : from Ligand-Based Methods to Structure-based Approaches
The drug discovery paradigm has been very time-consuming, challenging, and expensive; however, the disease conditions originating from bacteria, virus, protozoa, fungus and other microorganisms are steadily shooting up. For instance, COVID-19 is the latest viral infection that affects millions of people and the world’s economy very severely. Theref...
Prakash, Palanisamy Selvam, Kuppusamy Gayathiri, Ekambaram Pratheep, Thangaraj Manivasagaperumal, Rengarajan Kumaravel, Priya Balameena, Saravanan
Published in
Energy nexus
The novel coronavirus 2019 is spreading around the world and causing serious concern. However, there is limited information about novel coronavirus that hinders the design of effective drug. Bioactive compounds are rich source of chemo preventive ingredients. In our present research focuses on identifying and recognizing bioactive chemicals in Lant...
Abdelkader, Ahmed Elzemrany, Amal A. El-Nadi, Mennatullah Elsabbagh, Sherif A. Shehata, Moustafa A. Eldehna, Wagdy M. El-Hadidi, Mohamed Ibrahim, Tamer M.
Published in
Virology
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Nag, Anish Verma, Preeti Paul, Subhabrata Kundu, Rita
Published in
Applied Biochemistry and Biotechnology
Occurrence of cervical cancer, caused due to persistent human papilloma virus (HPV) infection, is common in women of developing countries. As the conventional treatments are expensive and associated with severe side effects, there is a need to find safer alternatives, which is affordable and less toxic to the healthy human cells. Present study aime...
Miryala, Sravan Kumar Basu, Soumya Naha, Aniket Debroy, Reetika Ramaiah, Sudha Anbarasu, Anand Natarajan, Saravanan
Published in
Data in brief
Docking scores and simulation parameters to study the potency of natural compounds against protein targets in Mycobacterium tuberculosis (Mtb) were retrieved through molecular docking and in-silico structural investigation. The molecular docking datasets comprised 15 natural compounds, seven conventional anti-tuberculosis (anti-TB) drugs and their ...
Cañizares-Carmenate, Yudith Mena-Ulecia, Karel MacLeod Carey, Desmond Perera-Sardiña, Yunier Hernández-Rodríguez, Erix W Marrero-Ponce, Yovani Torrens, Francisco Castillo-Garit, Juan A
Published in
Molecular diversity
With the advancement of combinatorial chemistry and big data, drug repositioning has boomed. In this sense, machine learning and artificial intelligence techniques offer a priori information to identify the most promising candidates. In this study, we combine QSAR and docking methodologies to identify compounds with potential inhibitory activity of...
Rodrigues, Natânia E de Faria, Adriana C Pereira, Ingrid V da Cunha, Elaine F F Freitas, Matheus P
Published in
Bulletin of environmental contamination and toxicology
Chlorinated agrochemicals play a major role in toxicity due especially to the labile C - Cl bond and high lipophilicity of organochlorines. In turn, urea and thiourea herbicides are widely used for weed control. A series of substituted N-benzoyl-N'-pyrimidin-2-yl thioureas has been recently synthesized and tested against Brassica napus L., demonstr...
