Search Results - "Molecular mechanics"

Theoretical study on the design of allosteric inhibitors of diabetes associated protein PTP1B by Jiuyu Zhan, Zhenyang Liu, Hongwei Gao

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Comparison of docking procedures and its efficiency for Betasecretase, Aromatase and Pyruvate dehydrogenase kinase inhibitors by Zahra Rezaei, Masood Fereidoonnezhad, Zeinab Faghih, Hossein Sadeghpur, Ayyub Mojaddami, Amirhossein Sakhteman

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Montelukast and Telmisartan as Inhibitors of SARS-CoV-2 Omicron Variant by Nirmitee Mulgaonkar, Haoqi Wang, Junrui Zhang, Christopher M. Roundy, Wendy Tang, Sankar Prasad Chaki, Alex Pauvolid-Corrêa, Gabriel L. Hamer, Sandun Fernando

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Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack confor... by Jorge Alberto Valle da Silva, Eugenie Nepovimova, Teodorico Castro Ramalho, Kamil Kuca, Tanos Celmar Costa França

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A highly selective C-rhamnosyltransferase from Viola tricolor and insights into its mechanisms by Bo-Yun Han, Zi-Long Wang, Junhao Li, Qing Jin, Hao-Tian Wang, Kuan Chen, Yang Yi, Hans Ågren, Xue Qiao, Min Ye

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Repurposing FDA Drug Compounds against Breast Cancer by Targeting EGFR/HER2 by Irving Balbuena-Rebolledo, Itzia Irene Padilla-Martínez, Martha Cecilia Rosales-Hernández, Martiniano Bello

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Computational Design of Novel Tau-Tubulin Kinase 1 Inhibitors for Neurodegenerative Diseases by Shahzaib Ahamad, Iqbal Taliy Junaid, Dinesh Gupta

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Covalent Inhibition of the <i>Human</i> 20S Proteasome with Homobelactosin C Inquired by QM/MM Studies by Natalia Serrano-Aparicio, Silvia Ferrer, Katarzyna Świderek

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Comparison of docking procedures and its efficiency for Betasecretase, Aromatase and Pyruvate dehydrogenase kinase inhibitors by Zahra Rezaei, Masood Fereidoonnezhad, Zeinab Faghih, Hossein Sadeghpur, Ayyub Mojaddami, Amirhossein Sakhteman

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Molecular features of interaction between VEGFA and anti-angiogenic drugs used in retinal diseases: a computational approach by Chiara Bianca Maria Platania, Luisa eDi Paola, Gian Marco eLeggio, Giovanni Luca eRomano, Filippo eDrago, Salvatore eSalomone, Claudio eBucolo

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Pharmacological evaluation of enantiomerically separated positive allosteric modulators of cannabinoid 1 receptor, GAT591 and GAT593 by Asher L. Brandt, Sumanta Garai, Ayat Zagzoog, Dow P. Hurst, Lesley A. Stevenson, Roger G. Pertwee, Gregory H. Imler, Patricia H. Reggio, Ganesh A. Thakur, Robert B. Laprairie, Robert B. Laprairie

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Design, synthesis and molecular modeling of isatin-aminobenzoic acid hybrids as antibacterial and antibiofilm agents by Awwad A. Radwan, Fares K. Al-Anazi, Mohammed Al-Agamy, Adel F. Alghaith, Gamal M. Mahrous, Mohammad R. Alhuzani, Abdulrhman S.A. Alghamdi

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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... by Mohd Saeed, Ashanul Haque, Ambreen Shoaib, Syed Mohd Danish Rizvi

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Computational and experimental studies of salvianolic acid A targets 3C protease to inhibit enterovirus 71 infection by Sai Shi, Lei Xie, Sen Ma, Binghong Xu, Hailong An, Sheng Ye, Yaxin Wang

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Molecular Docking and Dynamics Simulation of Several Flavonoids Predict Cyanidin as an Effective Drug Candidate against SARS-CoV-2 Spike Protein by Asmita Shrestha, Rishab Marahatha, Saroj Basnet, Bishnu P. Regmi, Saurav Katuwal, Salik Ram Dahal, Khaga Raj Sharma, Achyut Adhikari, Ram Chandra Basnyat, Niranjan Parajuli

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Demystifying the Molecular Basis of Pyrazoloquinolinones Recognition at the Extracellular α1+/β3- Interface of the GABAA Receptor by Molecular Modeling by Natesh Singh, Natesh Singh, Bruno O. Villoutreix

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Prediction of α-Glucosidase Inhibitory Activity of LC-ESI-TQ-MS/MS-Identified Compounds from <i>Tradescantia pallida</i> Leaves by Fariha Imtiaz, Muhammad Islam, Hamid Saeed, Abrar Ahmed, Furqan Khurshid Hashmi, Kashif Maqbool Khan, Umair Ikram Dar, Kalim Ullah, Sibghat Mansoor Rana, Bushra Saleem, Anam Yasmeen, Aneeba Ahmad, Hafiza Arbab Hussain, Atika Afzal, Kashmala Shahid

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Elucidation of Teicoplanin Interactions with Drug Targets Related to COVID-19 by Faizul Azam

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Computational investigation of Pluchea indica mechanism targeting peroxisome proliferator-activated receptor gamma by Purnawan Pontana Putra, Raden Bayu Indradi, Tegar Achsendo Yuniarta, Dini Hanifa, Mokhamad Fahmi Rizki Syaban, Netty Suharti

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Identification of a Dual Inhibitor of Secreted Phospholipase A₂ (GIIA sPLA₂) and SARS-CoV-2 Main Protease by Maria A. Theodoropoulou, Giorgos S. Koutoulogenis, Linlin Zhang, Ifigeneia Akrani, Emmanuel Mikros, Rolf Hilgenfeld, George Kokotos

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