Results 51 to 60 of about 391,445 (298)

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

GAPDOCK: A genetic algorithm approach to protein docking in CAPRI round 1 [PDF]

, 2003
As part of the first Critical Assessment of PRotein Interactions, round 1, we predict the structure of two protein-protein complexes, by using a genetic algorithm, GAPDOCK, in combination with surface complementarity, buried surface area, biochemical ...
Bailey, Connolly, Connolly, Dixon, Elsom, Fieulaine, Fieulaine, Gardiner, Grindley, Kraulis, Lawrence, Mathieu, Merritt, Russell, Smith, Strynadka, Tari, Vakser   +17 more
core   +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  

On the Integration of Pharmacophore Model and Molecular Docking Method

Journal of Algorithms & Computational Technology, 2011
Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is ...
G. Dong, X.J. Deng, J.H. Xiao
doaj   +1 more source

Phytochemical Molecules Binding with the Proteins of Mycolic Acid Synthesis Pathway of Mycobacterium tuberculosis

Journal of Molecular Docking, 2022
Resistance against anti-tubercular drugs is a significant problem. This elucidates the need for novel drug targets. Altering and targeting the enzymes involved in cell wall synthesis led to fatal damage to the bacterial cell. Mycolic acids are critically
Rishabh Gaur, Praveen Kumar Anand
doaj   +1 more source

Docking-based virtual screening of known drugs against murE of Mycobacterium tuberculosis towards repurposing for TB. [PDF]

, 2016
Repurposing has gained momentum globally and become an alternative avenue for drug discovery because of its better success rate, and reduced cost, time and issues related to safety than the conventional drug discovery process.
Brindha, Sridharan, Gnanadoss, John Joel, Sundaramurthi, Jagadish Chandrabose, Velmurugan, Devadasan, Vincent, Savariar   +4 more
core   +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

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

Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics

Journal of Advanced Pharmaceutical Technology & Research, 2021
The study aimed to investigate the interaction of host-guest between α-mangostin and β-cyclodextrin (βCD) and also to calculate the energy of the complex system between α-mangostin with βCD for drug delivery using methods of 15 molecular dynamics and ...
Dian Triwahyuningtyas, Sandra Megantara, Tai Tze Hong, Muhammad Yusuf, Muchtaridi Muchtaridi   +4 more
doaj   +1 more source