Search Results - "QSAR"

2D QSAR, design, docking study and ADMET of some N-aryl derivatives concerning inhibitory activity against Alzheimer disease by Abduljelil Ajala, Adamu Uzairu, Gideon A. Shallangwa, Stephen E. Abechi

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Design of Potent Inhibitors Targeting the Main Protease of SARS-CoV-2 Using QSAR Modeling, Molecular Docking, and Molecular Dynamics Simulations by Mehdi Oubahmane, Ismail Hdoufane, Christelle Delaite, Adlane Sayede, Driss Cherqaoui, Achraf El Allali

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[Final accepted version, unedited] Exploring the inhibitory mechanisms of indazole compounds against SAH/MTAN-mediated quorum sensing utilizing QSAR and docking by Sisir Nandi, Mohit Kumar, Rashmi Kumari, Aaruni Saxena

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In Silico Exploration of Aryl Halides Analogues as CheckpointKinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study,and ADMET Screening by Adib Ghaleb, Adnane Aouidate, Mohammed Bouachrine, Tahar Lakhlifi, Abdelouhid Sbai

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The Integration of Pharmacophore-Based 3D-QSAR Modeling and Virtual Screening in Identification of Natural Product Inhibitors against SARS-CoV-2 by Samira Norouzi, Maryam Farahani, Samad Nejad Ebrahimi

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QSAR Studies, Molecular Docking, Molecular Dynamics, Synthesis, and Biological Evaluation of Novel Quinolinone-Based Thiosemicarbazones against <i>Mycobacterium tuberculosis</i> by Jhesua Valencia, Vivian Rubio, Gloria Puerto, Luisa Vasquez, Anthony Bernal, José R. Mora, Sebastian A. Cuesta, José Luis Paz, Braulio Insuasty, Rodrigo Abonia, Jairo Quiroga, Alberto Insuasty, Andres Coneo, Oscar Vidal, Edgar Márquez, Daniel Insuasty

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Estudos QSAR e Ancoragem Molecular de Inibidores da Atividade Biológica do Fator de Inibição da Migração dos Macrófagos (MIF) by Alex Gutterres Taranto, André Lacerda Braga Teles, Jocley Queiroz Araújo, Beatriz Alves Ferreira, Moacyr Comar Jr

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Estudos QSAR e Ancoragem Molecular de Inibidores da Atividade Biológica do Fator de Inibição da Migração dos Macrófagos (MIF) by Alex Gutterres Taranto, André Lacerda Braga Teles, Jocley Queiroz Araújo, Beatriz Alves Ferreira, Moacyr Comar Jr

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Antimicrobial Isoflavones and Derivatives from Erythrina (Fabaceae): Structure Activity Perspective (Sar & Qsar) on Experimental and Mined Values Against <i>Staphylococcus aureus</i> by Nicholas J. Sadgrove, Tiago B. Oliveira, Gugulethu P. Khumalo, Sandy F. van Vuuren, Ben-Erik van Wyk

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2D, 3D-QSAR study and docking of vascular endothelial growth factor receptor 3 (VEGFR3) inhibitors for potential treatment of retinoblastoma by Rui Ren, Liyu Gao, Guoqi Li, Shuqiang Wang, Yangzhong Zhao, Haitong Wang, Jianwei Liu

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Deciphering quinazoline derivatives' interactions with EGFR: a computational quest for advanced cancer therapy through 3D-QSAR, virtual screening, and MD simulations by Sirajudheen Anwar, Jowaher Alanazi, Nafees Ahemad, Shafaq Raza, Tahir Ali Chohan, Hammad Saleem

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Inhibition of SARS-CoV-2 NSP-15 by Uridine-5'-Monophosphate Analogues Using QSAR Modelling, Molecular Dynamics Simulations, and Free Energy Landscape by Mohammed Merae Alshahrani

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Combretastatin A-4 based thiophene derivatives as antitumor agent: Development of structure activity correlation model using 3D-QSAR, pharmacophore and docking studies by Vijay K. Patel, Avineesh Singh, Deepak K. Jain, Preeti Patel, Ravichandran Veerasamy, Prabodh C. Sharma, Harish Rajak

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Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis by Magdi E. A. Zaki, Sami A. Al-Hussain, Vijay H. Masand, Siddhartha Akasapu, Sumit O. Bajaj, Nahed N. E. El-Sayed, Arabinda Ghosh, Israa Lewaa

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QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia by Mohamed El fadili, Mohammed Er-Rajy, Mohammed Kara, Amine Assouguem, Assia Belhassan, Amal Alotaibi, Nidal Naceiri Mrabti, Hafize Fidan, Riaz Ullah, Sezai Ercisli, Sara Zarougui, Menana Elhallaoui

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Do AutoML-Based QSAR Models Fulfill OECD Principles for Regulatory Assessment? A 5-HT_1A Receptor Case by Natalia Czub, Adam Pacławski, Jakub Szlęk, Aleksander Mendyk

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Identification of potent aldose reductase inhibitors as antidiabetic (Anti-hyperglycemic) agents using QSAR based virtual Screening, molecular Docking, MD simulation and MMGBSA approaches by Ravindra L. Bakal, Rahul D. Jawarkar, J.V. Manwar, Minal S. Jaiswal, Arabinda Ghosh, Ajaykumar Gandhi, Magdi E.A. Zaki, Sami Al-Hussain, Abdul Samad, Vijay H. Masand, Nobendu Mukerjee, Syed Nasir Abbas Bukhari, Praveen Sharma, Israa Lewaa

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SCREENING ANTIDOT OKSIM NON-KUARTERNER DAN NON-OKSIM SEBAGAI REAKTIVATOR ASETILKOLINESTERASE TERINHIBISI ORGANOFOSFAT DENGAN 3D-QSAR DAN MOLECULAR DOCKING by Zachnaz Fairuuz, -

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Tox21 Challenge to Build Predictive Models of Nuclear Receptor and Stress Response Pathways as Mediated by Exposure to Environmental Toxicants and Drugs by Menghang Xia

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Exploring novel natural compound-based therapies for Duchenne muscular dystrophy management: insights from network pharmacology, QSAR modeling, molecular dynamics, and free energy calculations by Mohd Saeed, Ashanul Haque, Ambreen Shoaib, Syed Mohd Danish Rizvi

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