Results 91 to 100 of about 4,323,150 (379)

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

PICALM::MLLT10 translocated leukemia

FEBS Letters, EarlyView.
This comprehensive review of PICALM::MLLT10 translocated acute leukemia provides an in‐depth review of the structure and function of CALM, AF10, and the fusion oncoprotein (1). The multifaceted molecular mechanisms of oncogenesis, including nucleocytoplasmic shuttling (2), epigenetic modifications (3), and disruption of endocytosis (4), are then ...
John M. Cullen, Antonia C. Nakatsugawa, Natalie Barton, Henry Haines, Gary S. Stein, Janet L. Stein, Daniel S. Wechsler, Jessica L. Heath   +7 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

Molecular Docking Sianidin dan Peonidin sebagai Antiinflamasi pada Aterosklerosis secara In Silico [PDF]

, 2018
Atherosclerosis is a chronic inflammatory disease that begins with endothelial dysfunction resulting in plaque growth in the inner walls of the arteries.
Saputra, D. P. (Diajeng), Susanti, N. M. (N)   +1 more
core  

Evaluation of a novel virtual screening strategy using receptor decoy binding sites [PDF]

, 2016
Virtual screening is used in biomedical research to predict the binding affinity of a large set of small organic molecules to protein receptor targets.
Kukol, A., Kukol, A., Patel, H., Patel, H.   +3 more
core   +2 more sources

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

SUR1 Receptor Interaction with Hesperidin and Linarin Predicts Possible Mechanisms of Action of Valeriana officinalis in Parkinson. [PDF]

, 2016
Parkinson's disease (PD) is one of the most common neurodegenerative disorders. A theoretical approach of our previous experiments reporting the cytoprotective effects of the Valeriana officinalis compounds extract for PD is suggested.
Andrade, Bruno, Barreto, George E., Capani, Francisco, Galembeck, Eduardo, Giraldez Alvarez, Lisandro Diego, Gôes Neto, Aristóteles, Santos, Gesivaldo, Ávila Rodriguez, Marco   +7 more
core   +4 more sources

Repurposing cancer drugs, batimastat and marimastat, to inhibit the activity of a group I metalloprotease from the venom of the Western Diamondback rattlesnake, Crotalus atrox [PDF]

, 2020
Snakebite envenomation causes over 140,000 deaths every year predominantly in developing countries. As a result, it is one of the most lethal neglected tropical diseases.
Bicknell, Andrew B., Lakshminarayanan, Karthik, Layfield, Harry J., Mehmi, Amita, Patel, Ketan, Ravishankar, Divyashree, Salim, Anika, Sonavane, Medha, Trim, Steven A., Vaiyapuri, Rajendran, Vaiyapuri, Sakthivel, Vallance, Thomas M., Williams, Harry F.   +12 more
core   +1 more source

Chemical descriptors, PASS, molecular docking, molecular dynamics and ADMET predictions of glucopyranoside derivatives as inhibitors to bacteria and fungi growth

Organic Communications, 2022
: The methyl α-D-glucopyranoside and its derivatives have been estimated as the antimicrobial agents against numerous human pathogens, which is constantly amplifying the attention of medicinal chemists to design new bioactive molecules and their ...
S. Kawsar, Ajoy Kumer, Nasrin S Munia, M. Hosen, Unesco Chakma, S. Akash   +5 more
semanticscholar   +1 more source

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