Results 71 to 80 of about 4,323,150 (379)

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

Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An In Silico Molecular Docking and Dynamic Approach

ACS Omega, 2022
Over the centuries, cancer has been considered one of the significant health threats. It holds the position in the list of deadliest diseases over the globe.
Sanket Rathod, Ketaki Shinde, Jaykedar Porlekar, P. Choudhari, Rakesh P. Dhavale, Deepak Mahuli, Yasinalli Tamboli, M. Bhatia, K. Haval, A. Al-sehemi, M. Pannipara   +10 more
semanticscholar   +1 more source

Multipose Binding in Molecular Docking [PDF]

International Journal of Molecular Sciences, 2014
Molecular docking has been extensively applied in virtual screening of small molecule libraries for lead identification and optimization. A necessary prerequisite for successful differentiation between active and non-active ligands is the accurate prediction of their binding affinities in the complex by use of docking scoring functions.
Kalina Atkovska, Sergey Samsonov, Maciej Paszkowski-Rogacz, M. Pisabarro   +3 more
openaire   +3 more sources

In silico Analysis, Molecular Docking, Molecular Dynamic, Cloning, Expression and Purification of Chimeric Protein in Colorectal Cancer Treatment

Drug Design, Development and Therapy, 2020
Hassan Dana, 1, 2,* Ghanbar Mahmoodi Chalbatani, 1,* Elahe Gharagouzloo, 1 Seyed Rouhollah Miri, 1 Fereidoon Memari, 1 Reza Rasoolzadeh, 3 Mohammad Reza Zinatizadeh, 3 Peyman Kheirandish Zarandi, 3 Vahid Marmari 2 1Cancer Research Center, Cancer ...
Dana H, Mahmoodi Chalbatani G, Gharagouzloo E, Miri SR, Memari F, Rasoolzadeh R, Zinatizadeh MR, Kheirandish Zarandi P, Marmari V   +8 more
doaj  

Pharmacophore Based Virtual Screening and Docking of Different Aryl Sulfonamide Derivatives of 5HT7R Antagonist

Journal of Molecular Docking, 2022
The selective blockade of 5HT7R (5-hydroxytryptamine 7 receptor) displays an antidepressant-like activity. It is a Gs-coupled receptor, which inactivates the adenyl cyclase enzyme or activates the potassium ion channel. Structural information of 5HT7 was
Nahid Fatema, Vijjulatha Manga, Lingala Yamini, Salman Ahmad Khan, Qasim Ullah   +4 more
doaj   +1 more source

The Impact of Software Used and the Type of Target Protein on Molecular Docking Accuracy

Molecules, 2022
The modern development of computer technology and different in silico methods have had an increasing impact on the discovery and development of new drugs.
L. Ivanova, M. Karelson
semanticscholar   +1 more source

In Silico Approach: Effect of the Oxidation Iron State (Heme-Group) in Steroidogenesis Pathways

Journal of Molecular Docking, 2022
One of the main design features of enzyme regulators for the CYPs is the presence of a heme-group and different oxidation states in iron atoms. The selective inhibition of a CYP-enzyme can help to reduce the formation of steroidal molecules that causes ...
David Mora-Martinez, Jorge Organista-Nava, Jesús Sandoval-Ramirez, Berenice Illades-Aguiar, Alan Carrasco-Carballo   +4 more
doaj   +1 more source

Computational structure‐based drug design: Predicting target flexibility [PDF]

, 2018
The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X., Dreher J., Khago D., Li Y., Samuel G.   +4 more
core   +2 more sources

Molecular docking study of some active principles from Silybum marianum, Chelidonium majus, ginkgo biloba, gelsemium sempervirens, Artemisia annua, and taraxacum officinale

Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry
In this study, it was investigated by molecular docking, the interaction of fourteen natural compounds (artemisinin, bilobalide, bilobetin, chelerythrine, chelidonin, epicatechin, gelsemic acid, ginkgolide A, isosilybin, silicristin, silybin, taraxacin ...
Daniel Cord, Mirela Claudia Rimbu, Cristiana Tanase, Cristina Tablet, Gheorghe Duca   +4 more
doaj   +1 more source

Molecular Docking of Aromatase Inhibitors

Molecules, 2011
Aromatase is an enzyme that plays a critical role in the development of estrogen receptor positive breast cancer. As aromatase catalyzes the aromatization of androstenedione to estrone, a naturally occurring estrogen, it is a promising drug target for ...
Virapong Prachayasittikul, Naravut Suvannang, Chanin Nantasenamat, Chartchalerm Isarankura-Na-Ayudhya   +3 more
doaj   +1 more source