生物学
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A Multimodal deep learning method for predicting drug-induced liver injury using structural and sequential molecular representations
作者Tanya Liyaqat; Tanvir Ahmad; Md Khalid Jamal
作者单位1. Sharda School of Computing Science and Engineering, Sharda University, Greater Noida, India; 2. Department of Computer Engineering, Jamia Millia Islamia, New Delhi, India
DFT and molecular docking-guided investigation of mixed-ligand octahedral Fe(III) and Cu(II) Schiff-base and albendazole complexes with antimicrobial potential
作者Mai M. Khalaf; Hany M. Abd El-Lateef; Saad Shaaban; Aly Abdou
作者单位1. Department of Chemistry, College of Science, King Faisal University, Al-Ahsa, Saudi Arabia; 2. Department of Chemistry, Faculty of Science, Sohag University, Sohag, Egypt
Virtual screening of compounds for the development of thyroid hormone analogues for potential application in cardiac regeneration
作者José de Anchieta de Oliveira Filho; Elton José Ferreira Chaves; Pedro Geraldo Pascutti; Enéas Ricardo de Morais Gomes
作者单位1. Department of Biotechnology, Federal University of Paraiba, João Pessoa, Brazil; 2. Institute of Biophysics Carlos Chagas Filho, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil
Discovery of novel natural compounds as PKCθ inhibitors: structure-based virtual screening and in vitro evaluation
作者Salim Baali; Nacira Abidli; Parthiban Marimuthu; Oskari Puro; Rajendra Bhadane; Georgi Belogurov; Abdellah Sabki; Abdelkrim Kameli; Outi M. H. Salo-Ahen
作者单位1. Department of Ecology and Environmental Engineering, University of 8th May, 1945 Guelma, Guelma, Algeria; 2. Laboratory of Ethnobotany and Natural Substances, Department of Natural Sciences, Algiers, Algeria; 3. Pharmaceutical Sciences Laboratory, Pharmacy, and Structural Bioinformatics Laboratory, Biochemistry, Department of Natural and Health Sciences, Åbo Akademi University, Turku, Finland; 4. Department of Life Technologies, University of Turku, Turku, Finland; 5. Laboratory of Genetic Resources & Biotechnology, National School of Agricultural Sciences (ENSA), Algiers, Algeria
Harnessing formaldehyde detection: novel metal-doped coronene sensors to combat pollution and enable early lung cancer diagnosis
作者Ali Altharawi; Mohamed Enneiymy; Yassine Riadi; Mohammed H. Geesi; Ali Oubella; Reda A. Haggam
作者单位1. Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia; 2. Laboratory of Organic and Physical Chemistry, Applied Bioorganic Chemistry Team, Faculty of Sciences, Ibn Zohr University, Agadir, Morocco; 3. Department of Chemistry, College of Science and Humanities in Al-Kharj, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia; 4. Department of Chemistry, Faculty of Science, Islamic University of Madinah, Madinah, Saudi Arabia
Predicting drug-target interactions and binding affinity using an optimized deep learning approach
作者Sheo Kumar; Amritpal Singh
作者单位1. Department of Computer Science & Engineering, Dr. B. R. Ambedkar National Institute of Technology Jalandhar, Jalandhar, India; 2. ShriRam Institute of Information Technology (SRIIT), Banmore, India
Discovery of potent thymidine phosphorylase inhibitors from Euphorbia pulcherrima Willd. ex Klotzsch with experimental validation and computational analysis
作者Abdur Rauf; Saima Naz; Muhammad Umer Khan; Maha Munir; Zuneera Akram; Walaa F. Alsanie; Abdulhakeem S. Alamri; Amal F. Alshammary; Marcello Iriti
作者单位1. Department of Chemistry, University of Swabi, Anbar, Swabi, Pakistan; 2. Department of Biotechnology, Bacha Khan University, Charsadda, Pakistan; 3. Institute of Molecular Biology and Biotechnology, The University of Lahore, Lahore, Pakistan; 4. University of Catanzaro Magna Graecia, Catanzaro, Italy; 5. Department of Pharmacology, Faculty of Pharmaceutical Sciences, Baqai Medical University, Karachi, Pakistan; 6. Department of Clinical Laboratory Sciences, The faculty of Applied Medical Sciences, Taif University, Taif, Saudi Arabia; 7. Research center for health sciences, Taif University, Taif, Saudi Arabia; 8. Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Saud University, Riyadh, Saudi Arabia; 9. Department of Biomedical, Surgical and Dental Sciences, University of Milan, Milan, Italy; 10. National Interuniversity Consortium of Materials Science and Technology (INSTM), Firenze, Italy
Evaluation of novel topiramate–phenolic acid conjugates as potent pancreatic α-amylase inhibitors: in vitro and in silico insights
作者Ipsa Padhy; Tripti Sharma; Anshuman Chandra; Abanish Biswas
作者单位1. Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar, India; 2. Bombay College of Pharmacy, Mumbai, India; 3. School of Physical Sciences, Jawaharlal Nehru University, New Delhi, India; 4. Department of Pharmaceutical Sciences & Technology, Birla Institute of Technology, Mesra, Ranchi, India
Design of novel PI3Kα and PI3Kγ inhibitors for cancer treatment using pharmacophore, protein–ligand contacts, and machine learning methods
作者Priyanka Andola; Mukesh Doble
作者单位1. University of Hyderabad, Hyderabad, India; 2. Department of Cariology, Saveetha Dental College and Hospitals, SIMATS, Chennai, India
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