Rezultaty - "molecular dynamics"

Aminoglycosides as potential inhibitors of SARS-CoV-2 main protease: an in silico drug repurposing study on FDA-approved antiviral and anti-infection agents od Mohammad Z. Ahmed, Qamar Zia, Anzarul Haque, Ali S. Alqahtani, Omar M. Almarfadi, Saeed Banawas, Mohammed S. Alqahtani, Keshav L. Ameta, Shafiul Haque

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Brief literature review and comprehensive bioinformatics analytics unravel the potential mechanism of curcumin in the treatment of periodontitis od Xufeng Huang, Ying Liu, Qi Wang, Hafiz Muzzammel Rehman, Dorottya Horváth, Shujing Zhou, Rao Fu, Ling Zhang, Attila Gábor Szöllősi, Zhengrui Li

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Assessment of the dual role of Lyonia ovalifolia (Wall.) Drude in inhibiting AGEs and enhancing GLUT4 translocation through LC-ESI-QTOF-MS/MS determination and in silico studies od Neha Sahu, Neha Sahu, Nitesh Singh, Kamal Ram Arya, Sabbu Sathish Reddy, Amit Kumar Rai, Vijaya Shukla, Jyotsana Pandey, Tadigoppula Narender, Akhilesh Kumar Tamrakar, Brijesh Kumar, Bikash Kumar Rajak, Sumira Malik, Sarvesh Rustagi

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Titania Nanosheet Generates Peroxynitrite-Dependent <i>S-</i>Nitrosylation and Enhances p53 Function in Lung Cancer Cells od Rapeepun Soonnarong, Sucharat Tungsukruthai, Bodee Nutho, Thanyada Rungrotmongkol, Chanida Vinayanuwattikun, Tosapol Maluangnont, Pithi Chanvorachote

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Identification of Novel Cyanopyridones and Pyrido[2,3-<em>d</em>]Pyrimidines as Anticancer Agents with Dual VEGFR-2/HER-2 Inhibitory Action: Synthesis, Biological Evaluation and Mo... od Tarfah Al-Warhi, Al-Aliaa M. Sallam, Loah R. Hemeda, Mahmoud A. El Hassab, Nada Aljaeed, Ohoud J. Alotaibi, Ahmed S. Doghish, Mina Noshy, Wagdy M. Eldehna, Mona H. Ibrahim

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Isolated compounds from Dracaena angustifolia Roxb and acarbose synergistically/additively inhibit α-glucosidase and α-amylase: an in vitro study od Jiling Yi, Ting Zhao, Yuanlin Zhang, Yanxing Tan, Xiao Han, Yulin Tang, Guangying Chen

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Tongbi Huoluo Decoction alleviates cartilage degeneration in knee osteoarthritis by inhibiting degradation of extracellular matrix od Weijian Chen, Weinian Liu, Tao Jiang, Lingyun Liu, Qi He, Tianye Lin, Jiayuan Zhang, Liwei Huo, Xuemeng Xu, Haibin Wang, Du Liang, Wengang Liu

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Mechanism of the Dual Activities of Human CYP17A1 and Binding to Anti-Prostate Cancer Drug Abiraterone Revealed by a Novel V366M Mutation Causing 17,20 Lyase Deficiency od Mónica Fernández-Cancio, Núria Camats, Christa E. Flück, Adam Zalewski, Bernhard Dick, Brigitte M. Frey, Raquel Monné, Núria Torán, Laura Audí, Amit V. Pandey

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The Role of Dopamine in the Stimulant Characteristics of Novel Psychoactive Substances (NPS)-Neurobiological and Computational Assessment Using the Case of Desoxypipradrol (2-DPMP) od Barbara Loi, Barbara Loi, Michelle A. Sahai, Maria Antonietta De Luca, Hana Shiref, Jolanta Opacka-Juffry

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Exploring <i>Potentilla nepalensis</i> Phytoconstituents: Integrated Strategies of Network Pharmacology, Molecular Docking, Dynamic Simulations, and MMGBSA Analysis for Cancer Ther... od Mallari Praveen, Ihsan Ullah, Ricardo Buendia, Imran Ahmad Khan, Mian Gul Sayed, Rahmul Kabir, Mashooq Ahmad Bhat, Muhammad Yaseen

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In Silico and In Vitro Evaluation of the Antimicrobial Potential of <i>Bacillus cereus</i> Isolated from <i>Apis dorsata</i> Gut against <i>Neisseria gonorrhoeae</i> od Nurdjannah Jane Niode, Aryani Adji, Jimmy Rimbing, Max Tulung, Mohammed Alorabi, Ahmed M. El-Shehawi, Rinaldi Idroes, Ismail Celik, Fatimawali, Ahmad Akroman Adam, Kuldeep Dhama, Gomaa Mostafa-Hedeab, Amany Abdel-Rahman Mohamed, Trina Ekawati Tallei, Talha Bin Emran

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Molecular docking-based virtual screening and computational investigations of biomolecules (curcumin analogs) as potential lead inhibitors for SARS-CoV-2 papain-like protease od Taufik Muhammad Fakih, Ritmaleni, Rahadian Zainul, Muchtaridi Muchtaridi

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Inhibitory effect of lupeol, quercetin, and solasodine on Rhizopus oryzae: A molecular docking and dynamic simulation study od Deepavalli Arumuganainar, Pradeep Kumar Yadalam, Khalid J. Alzahrani, Khalaf F. Alsharif, Fuad M. Alzahrani, Saleh Alshammeri, Sheik S.S.J. Ahmed, Thilla Sekar Vinothkumar, Hosam Ali Baeshen, Shankargouda Patil

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Uncovering <i>Streptomyces</i>-Derived Compounds as Cosmeceuticals for the Development of Improved Skin Photoprotection Products: An In Silico Approach to Explore Multi-Targeted Ag... od Jeysson Sánchez-Suárez, Luisa Villamil, Luis Díaz, Ericsson Coy-Barrera

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A novel microbial and hepatic biotransformation-integrated network pharmacology strategy explores the therapeutic mechanisms of bioactive herbal products in neurological diseases:... od En Hu, Zhilin Li, Teng Li, Xueping Yang, Ruoqi Ding, Haoying Jiang, Hong Su, Menghan Cheng, Zhe Yu, Haigang Li, Tao Tang, Yang Wang

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Anti-Inflammatory Effects of Ginsenoside Rb3 in LPS-Induced Macrophages Through Direct Inhibition of TLR4 Signaling Pathway od Honglin Xu, Min Liu, Guanghong Chen, Yuting Wu, Yuting Wu, Lingpeng Xie, Xin Han, Guoyong Zhang, Zhangbin Tan, Wenjun Ding, Huijie Fan, Hongmei Chen, Bin Liu, Yingchun Zhou

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Enhancement of oral bioavailability and anti-Parkinsonian efficacy of resveratrol through a nanocrystal formulation od Sha Xiong, Wei Liu, Yile Zhou, Yousheng Mo, Yao Liu, Xiaojia Chen, Huafeng Pan, Dongsheng Yuan, Qi Wang, Tongkai Chen

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Polyphenols and extracts from Zingiber roseum (Roxb.) Roscoe leaf mitigate pain, inflammation and pyrexia by inhibiting cyclooxygenase-2: an in vivo and in silico studies od Shakhawat Ahmed, Khondoker Shahin Ahmed, Md. Naiemur Rahman, Hemayet Hossain, Aixia Han, Peiwu Geng, A. F. M. Shahid Ud Daula, Abdullah Al Mamun

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Apigenin protects against ischemic stroke by increasing DNA repair od Niu Ping, Kuiyang Zuo, Jiahan Cai, Chunshu Rong, Ziqiao Yu, Xu Zhang, Gaihua Wang, Chunyu Ma, Huirong Yang, Jinhua Li, Xu Wang, Xu Wang, Xu Wang, Dexi Zhao

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Activity of propolis compounds as potential MMP1 and MMP2 inhibitors by in silico studies in wound healing application od Adzani Gaisani Arda, Putri Hawa Syaifie, Donny Ramadhan, Muhammad Miftah Jauhar, Dwi Wahyu Nugroho, Nofa Mardia Ningsih Kaswati, Alfian Noviyanto, Mega Safihtri, Nurul Taufiqu Rochman, Dimas Andrianto, Etik Mardliyati

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