Results 21 to 30 of about 77,593 (305)

In Silico Molecular Docking and Simulation Studies of Protein HBx Involved in the Pathogenesis of Hepatitis B Virus-HBV

Molecules, 2022
Current drug discovery involves finding leading drug candidates for further development. New scientific approaches include molecular docking, ADMET studies, and molecular dynamic simulation to determine targets and lead compounds.
Ibrahim Ahmed Shaikh, Uday M. Muddapur, Krithika C, Shrikanth Badiger, Madhura Kulkarni, Mater H. Mahnashi, Saleh A. Alshamrani, Mohammed A. Huneif, Sunil S. More, Aejaz Abdullatif Khan, S. M. Shakeel Iqubal   +10 more
doaj   +1 more source

A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Corona Virus: Drug Repurposing Approach

, 2023
Severe acute respiratory syndrome (SARS) coronavirus-2 was declared as world pandemic by WHO in 2019. It has been spreading very rapidly around the world and responsible for various health issues.
Shweta, Mishra, Suman, Mukhopadhyay, Anupama, Tiwari, G. N., Darwhekar   +3 more
core   +1 more source

Coffee Silverskin Phytocompounds as a Novel Anti-Aging Functional Food: A Pharmacoinformatic Approach Combined with In Vitro Study

Molecules, 2023
Coffee became a beverage that was in demand in the world and consequently produced millions of tons of coffee byproducts namely coffee silverskin (CS).
Clarin Hayes, Fahrul Nurkolis, Dewa Ayu Agus Sri Laksemi, Sanghyun Chung, Moon Nyeo Park, Min Choi, Jinwon Choi, I Gusti Nyoman Darmaputra, William Ben Gunawan, Juan Alessandro Jeremis Maruli Nura Lele, Mohammad Adib Khumaidi, Nurpudji Astuti Taslim, Bonglee Kim   +12 more
doaj   +1 more source

Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products

Marine Drugs, 2021
Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way
Lianxiang Luo, Ai Zhong, Qu Wang, Tongyu Zheng   +3 more
doaj   +1 more source

Recent Advances in the Application of Molecular Simulation in Research on Cyclodextrin Inclusion [PDF]

Shipin Kexue, 2023
Cyclodextrin (CD) can form inclusion complexes with the guest molecule through supramolecular interaction, preserving or even enhancing the properties of the guest molecule. Molecular simulation is an important research tool to explore the interaction of
HUANG Juan, LI Taoting, YU Haiyan, CHEN Chen, YUAN Haibin, TIAN Huaixiang
doaj   +1 more source

AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies

, 2021
PICK1 (Protein interacting with C kinase-1) plays a key role in the regulation of intracellular trafficking of AMPA GluA2 subunit that is linked with synaptic plasticity. PICK1 is a scaffolding protein and binds numerous proteins through its PDZ domain.
Pravin B., Prajapati, Ranjan, Pal, Shravan B., Rathod, Mohmedyasin F., Mansuri   +3 more
core   +1 more source

Exploration of Phytoconstituents From and as Potential Therapeutics Against SARS-CoV-2 RdRp

Bioinformatics and Biology Insights, 2021
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) worldwide has increased the importance of computational tools to design a drug or vaccine in reduced time with minimum risk.
Khushboo Pandey, Kiran Bharat Lokhande, K Venkateswara Swamy, Shuchi Nagar, Manjusha Dake   +4 more
doaj   +1 more source

Combining Docking and Molecular Dynamic Simulations in Drug Design

ChemInform, 2006
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Alonso, Hernan, Bliznyuk, Andrei, Gready, Jill   +2 more
openaire   +3 more sources

An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation [PDF]

Journal of Molecular Modeling, 2018
Paracetamol is a relatively safe analgesia/antipyretic drug without the risks of addiction, dependence, tolerance, and withdrawal when used alone. However, when administrated in an opioid/paracetamol combination product, which often contains a large quantity of paracetamol, it can be potentially dangerous due to the risk of hepatotoxicity.
Yuanqiang, Wang, Weiwei, Lin, Nan, Wu, Xibing, He, Junmei, Wang, Zhiwei, Feng, Xiang-Qun, Xie   +6 more
openaire   +2 more sources

Probing molecular docking problem by an improved quantum-behaved particle swarm optimization algorithm

Journal of Algorithms & Computational Technology, 2019
The main objective of molecular docking is to find a model of interaction between a protein and ligand with a minimum binding energy. This process is driven by intricate algorithms and scoring functions.
Yi Fu, Juan Mei, Ji Zhao
doaj   +1 more source