Results 101 to 110 of about 4,335,438 (378)

Identification of Natural Inhibitors Against SARS-CoV-2 Drugable Targets Using Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Approach

Frontiers in Cellular and Infection Microbiology, 2021
The present study explores the SARS-CoV-2 drugable target inhibition efficacy of phytochemicals from Indian medicinal plants using molecular docking, molecular dynamics (MD) simulation, and MM-PBSA analysis.
P. Kushwaha, A. Singh, Tanya Bansal, Akansha Yadav, K. S. Prajapati, M. Shuaib, Shashank Kumar   +6 more
semanticscholar   +1 more source

A synthetic benzoxazine dimer derivative targets c‐Myc to inhibit colorectal cancer progression

Molecular Oncology, EarlyView.
Benzoxazine dimer derivatives bind to the bHLH‐LZ region of c‐Myc, disrupting c‐Myc/MAX complexes, which are evaluated from SAR analysis. This increases ubiquitination and reduces cellular c‐Myc. Impairing DNA repair mechanisms is shown through proteomic analysis.
Nicharat Sriratanasak, Bodee Nutho, Worawat Wattanathana, Narumon Phaonakrop, Bunnatut Panasawatwong, Katharina Erlenbach‐Wuensch, Sittiruk Roytrakul, Regine Schneider‐Stock, Pithi Chanvorachote   +8 more
wiley   +1 more source

Alantolactone: A Potential Multitarget Drug candidate for Prevention of SARS-CoV-2 Cell Entry

Journal of Molecular Docking, 2022
The novel strain of coronavirus, SARS-CoV-2, has spread adverse effects on human health with high mortality rates worldwide. SARS-CoV-2 is a severe respiratory disease expressed through positive single stranded RNA enveloped virus.
Erum Zafar, Zainab Ahsan, Muhammad Faisal Maqbool, Aqsa Zaman, Sameena Gul, Amara Maryam, Muhammad Khan, Hafiz Abdullah Shakir, Muhammad Irfan   +8 more
doaj   +1 more source

Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design. [PDF]

, 2011
The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase.
Cao, Rong, Durrant, Jacob D, Gorfe, Alemayehu A, Li, Jikun, McCammon, J Andrew, Oldfield, Eric, Sankovsky, Anna, Zhu, Wei   +7 more
core   +2 more sources

Cytoplasmic p21 promotes stemness of colon cancer cells via activation of the NFκB pathway

Molecular Oncology, EarlyView.
Cytoplasmic p21 promotes colorectal cancer stem cell (CSC) features by destabilizing the NFκB–IκB complex, activating NFκB signaling, and upregulating BCL‐xL and COX2. In contrast to nuclear p21, cytoplasmic p21 enhances spheroid formation and stemness transcription factor CD133.
Arnatchai Maiuthed, Kerstin Huebner, Katharina Erlenbach‐Wuensch, Chuanpit Hampel, Daniela Thalheim, Adriana Vial‐Roehe, Bodee Nutho, Susanne Merkel, Arndt Hartmann, Pithi Chanvorachote, Regine Schneider‐Stock   +10 more
wiley   +1 more source

Molecular interaction analysis and visualization of protein-ligand docking using Biovia Discovery Studio Visualizer

Indonesian Journal of Computational Biology (IJCB), 2023
Molecular docking interpretation is one of the crucial part before determining the result. Docking is commonly used to study the biomolecular interaction, usually for protein-ligand interaction, and to study about the molecular mechanism.
Umi Baroroh, S.Si., M.Biotek., Zahra Silmi Muscifa, Wanda Destiarani, Fauzian Giansyah Rohmatullah, Muhammad Yusuf   +4 more
semanticscholar   +1 more source

Implicit Ligand Theory: Rigorous Binding Free Energies and Thermodynamic Expectations from Molecular Docking

, 2012
A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived.
Minh, David D. L.
core   +1 more source

Class IIa HDACs forced degradation allows resensitization of oxaliplatin‐resistant FBXW7‐mutated colorectal cancer

Molecular Oncology, EarlyView.
HDAC4 is degraded by the E3 ligase FBXW7. In colorectal cancer, FBXW7 mutations prevent HDAC4 degradation, leading to oxaliplatin resistance. Forced degradation of HDAC4 using a PROTAC compound restores drug sensitivity by resetting the super‐enhancer landscape, reprogramming the epigenetic state of FBXW7‐mutated cells to resemble oxaliplatin ...
Vanessa Tolotto, Nicolò Gualandi, Ylenia Cortolezzis, Raffaella Picco, Monica Colitti, Francesca D'Este, Mariachiara Gani, Wayne W. Hancock, Giovanni Terrosu, Cristina Degrassi, Francesca Agostini, Claudio Brancolini, Luigi E. Xodo, Eros Di Giorgio   +13 more
wiley   +1 more source

PacDOCK: A Web Server for Positional Distance-Based and Interaction-Based Analysis of Docking Results

Molecules, 2022
Molecular docking is a key method for structure-based drug design used to predict the conformations assumed by small drug-like ligands when bound to their target.
Jacopo Carbone, Alessia Ghidini, Antonio Romano, Luca Gentilucci, Francesco Musiani   +4 more
doaj   +1 more source

Identification of medicinal plant-based phytochemicals as a potential inhibitor for SARS-CoV-2 main protease (Mpro) using molecular docking and deep learning methods [PDF]

, 2023
Alomgir Hossain, Md. Ekhtiar Rahman, Md Siddiqur Rahman, Khondokar Nasirujjaman, Mohammad Nurul Matin, Md Omar Faruqe, Muhammad Fazle Rabbee   +6 more
openalex   +1 more source