Sökresultat - "molecular dynamics"

Quinoline- and Isoindoline-Integrated Polycyclic Compounds as Antioxidant, and Antidiabetic Agents Targeting the Dual Inhibition of α-Glycosidase and α-Amylase Enzymes av Mohammed Al-Ghorbani, Osama Alharbi, Abdel-Ba, Naaser A. Y. Abduh

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Determination of the binding mode for anti-inflammatory natural product xanthohumol with myeloid differentiation protein 2 av Fu W, Chen L, Wang Z, Zhao C, Chen G, Liu X, Dai Y, Cai Y, Li C, Zhou J, Liang G

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Repurposing the Open Global Health Library for the discovery of novel Mpro destabilizers with scope as broad-spectrum antivirals av Francisco Castillo, David Ramírez, María C. Ramos, Blanca Martinez-Arribas, Elisabeth Domingo-Contreras, Thomas A. Mackenzie, Carlos Peña-Varas, Carlos Peña-Varas, Sven Lindemann, Fernando Montero, Fernando Montero, Fredderick Annang, Francisca Vicente, Olga Genilloud, Dolores González-Pacanowska, Rosario Fernandez-Godino

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Investigation of Antimicrobial and Anti-Inflammatory Efficacy of Newly Synthesized Pyrogallol-Coumarin Hybrids: <i>In Vitro</i> and <i>In Silico</i> Studies av Dušica Simijonović, Edina Avdović, Sandra Jovičić Milić, Marko Antonijević, Dejan Milenković, Katarina Marković, Mirjana Grujović, Danijela Lj. Stojković, Milan Dekić, Zoran Marković

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Ways to Assess and Regulate the Performance of a Bi-Mechanism-Induced Borneol-Based In Situ Forming Matrix av Nutdanai Lertsuphotvanit, Jitnapa Sirirak, Poomipat Tamdee, Sarun Tuntarawongsa, Thawatchai Phaechamud, Takron Chantadee

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Novel Dual Acetyl- and Butyrylcholinesterase Inhibitors Based on the Pyridyl-Pyridazine Moiety for the Potential Treatment of Alzheimer's Disease av Mohamed Elsawalhy, Adel A-H, Ebtesam A. Basiony, Salma A. Ellithy, Allam A. Hassan, Eman S. Abou-Amra, Abdelhamid Ismail, Abdulrahman A. Almehizia, Mohamed A. Al-Omar, Ahmed M. Naglah, Nasser A. Hassan

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MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer's Disease av Rodrigo Mancini Santos, Camila Assis Tavares, Taináh Martins Resende Santos, Hassan Rasouli, Teodorico Castro Ramalho

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Exploration of small-molecule entry disruptors for chikungunya virus by targeting matrix remodelling associated protein av Avinash Kumar, Ekta Rathi, Suvarna Ganesh Kini

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Identification of Potential JNK3 Inhibitors: A Combined Approach Using Molecular Docking and Deep Learning-Based Virtual Screening av Chenpeng Yao, Zheyuan Shen, Liteng Shen, Kailibinuer Kadier, Jingyi Zhao, Yu Guo, Lei Xu, Ji Cao, Xiaowu Dong, Bo Yang

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Targeting the PANoptosis signaling pathway for myocardial protection: therapeutic potential of Xian Ling Gu Bao capsule av Xiaoyu Wu, Xiaoyu Wu, Jiajia Wei, Jiajia Wei, Wenfang Zhang, Wenfang Zhang, Yang Yi, Yang Yi, Tingting Wang, Tingting Wang, Qihai Gong, Qihai Gong, Xin Liu, Haibo Li, Jianmei Gao, Jianmei Gao

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Discovering Potential RNA Dependent RNA Polymerase Inhibitors as Prospective Drugs Against COVID-19: An in silico Approach av Satabdi Saha, Rajat Nandi, Poonam Vishwakarma, Amresh Prakash, Diwakar Kumar

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Antiprotozoal Activity of Thymoquinone (2-Isopropyl-5-methyl-1,4-benzoquinone) for the Treatment of <i>Leishmania major</i>-Induced Leishmaniasis: In Silico and In Vitro Studies av Kamal A. Qureshi, Mahrukh Imtiaz, Ibrahim Al Nasr, Waleed S. Koko, Tariq A. Khan, Mariusz Jaremko, Syed Mahmood, M. Qaiser Fatmi

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Novel Insights into Understanding the Molecular Dialogues between Bipolaroxin and the Gα and Gβ Subunits of the Wheat Heterotrimeric G-Protein during Host-Pathogen Interaction av Deepti Malviya, Udai B. Singh, Budheswar Dehury, Prakash Singh, Manoj Kumar, Shailendra Singh, Anurag Chaurasia, Manoj Kumar Yadav, Raja Shankar, Manish Roy, Jai P. Rai, Arup K. Mukherjee, Ishwar Singh Solanki, Arun Kumar, Sunil Kumar, Harsh V. Singh

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Modulation of the photobehavior of gefitinib and its phenolic metabolites by human transport proteins av Lorena Tamarit, Lorena Tamarit, Meryem El Ouardi, Meryem El Ouardi, Emilio Lence, Inmaculada Andreu, Inmaculada Andreu, Concepcion González-Bello, Miguel A. Miranda, Miguel A. Miranda, Ignacio Vayá, Ignacio Vayá

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PknB remains an essential and a conserved target for drug development in susceptible and MDR strains of M. Tuberculosis av Anamika Gupta, Sudhir K. Pal, Divya Pandey, Najneen A. Fakir, Sunita Rathod, Dhiraj Sinha, S. SivaKumar, Pallavi Sinha, Mycal Periera, Shilpa Balgam, Gomathi Sekar, K. R. UmaDevi, Shampa Anupurba, Vijay Nema

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α-Defensin HD5 Stabilizes Human Papillomavirus 16 Capsid/Core Interactions av Neetu M. Gulati, Masaru Miyagi, Mayim E. Wiens, Jason G. Smith, Phoebe Stewart

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nCoV-19 therapeutics using cucurbitacin I structural derivatives: an in silico approach av Ram Lal Swagat Shrestha, Bishnu Prasad Marasini, Jhashanath Adhikari Subin

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Pharmacophore-Based Study: An In Silico Perspective for the Identification of Potential New Delhi Metallo-β-lactamase-1 (NDM-1) Inhibitors av Heba Ahmed Alkhatabi, Hisham N. Alatyb

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Assessing the antibacterial potential of 6-gingerol: Combined experimental and computational approaches av Mahmoud A. Elfaky, Hassan M. Okairy, Hossam M. Abdallah, Abdulrahman E. Koshak, Gamal A. Mohamed, Sabrin R.M. Ibrahim, Abdulrahim A. Alzain, Wael A.H. Hegazy, El-Sayed Khafagy, Noura M. Seleem

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Unraveling biomolecules, antidiabetic and antioxidants properties of DelitesTM via pharmacoinformatics and in vitro investigation av Juan Leonardo, Purnawan Pontana Putra, Trina Ekawati Tallei, Fatimawali Fatimawali, Nurpudji Astuti Taslim, Raymond Rubianto Tjandrawinata, Vincent Lau, Saad Mustafa, Miguel A Prieto, Fahrul Nurkolis

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