Results 31 to 40 of about 392,769 (324)

Synthesis, Molecular Docking, and Dynamic Simulation Targeting Main Protease (Mpro) of New, Thiazole Clubbed Pyridine Scaffolds as Potential COVID-19 Inhibitors

Current Issues in Molecular Biology, 2023
Many biological activities of pyridine and thiazole derivatives have been reported, including antiviral activity and, more recently, as COVID-19 inhibitors.
Adel Alghamdi, A. Abouzied, Abdulwahab Alamri, Sirajudheen Anwar, Mukhtar Ansari, I. Khadra, Yasser H. Zaki, Sobhi M. Gomha   +7 more
semanticscholar   +1 more source

Study of the binding mechanism of aptamer to palytoxin by docking and molecular simulation [PDF]

Scientific Reports, 2019
AbstractThis paper provides a feasible model for molecular structure analysis and interaction mechanism of aptamer and micromolecule. In this study, modeling and dynamic simulation of ssDNA aptamer (P-18S2) and target (Palytoxin, PTX) were performed separately.
Bo Hu, Rong Zhou, Zhengang Li, Shengqun Ouyang, Zhen Li, Wei Hu, Lianghua Wang, Binghua Jiao   +7 more
openaire   +3 more sources

A combined computational-experimental approach to define the structural origin of antibody recognition of sialyl-Tn, a tumor-associated carbohydrate antigen. [PDF]

, 2018
Anti-carbohydrate monoclonal antibodies (mAbs) hold great promise as cancer therapeutics and diagnostics. However, their specificity can be mixed, and detailed characterization is problematic, because antibody-glycan complexes are challenging to ...
Amon, Ron, Chen, Xi, Fleishman, Sarel J, Glushka, John N, Grant, Oliver C, Leviatan Ben-Arye, Shani, Makeneni, Spandana, Marshanski, Tal, Nivedha, Anita K, Norn, Christoffer, Padler-Karavani, Vered, Woods, Robert J, Yu, Hai   +12 more
core   +2 more sources

Datasets comprising the quality validations of simulated protein-ligand complexes and SYBYL docking scores of bioactive natural compounds as inhibitors of Mycobacterium tuberculosis protein-targets

Data in Brief, 2022
Docking scores and simulation parameters to study the potency of natural compounds against protein targets in Mycobacterium tuberculosis (Mtb) were retrieved through molecular docking and in-silico structural investigation. The molecular docking datasets
Sravan Kumar Miryala, Soumya Basu, Aniket Naha, Reetika Debroy, Sudha Ramaiah, Anand Anbarasu, Saravanan Natarajan   +6 more
doaj  

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

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

Molecular Docking Simulation Studies of Curcumin and Its Derivatives as Cyclin-Dependent Kinase 2 Inhibitors.

Turkish Journal of Pharmaceutical Sciences, 2020
Objectives Cyclin-dependent kinase 2 (CDK2) is a protein that plays a role in regulating the cell cycle and its overexpression contributes to uncontrolled cell proliferation.
Riyadi Sumirtanurdin, S. Sungkar, Yasarah Hisprastin, Kenny Dwi Sidharta, Dea Dian Nurhikmah   +4 more
semanticscholar   +1 more source

Inhibition of Mycobacterium-RmlA by Molecular Modeling, Dynamics Simulation, and Docking [PDF]

Advances in Bioinformatics, 2016
The increasing resistance to anti-tb drugs has enforced strategies for finding new drug targets againstMycobacterium tuberculosis(Mtb). In recent years enzymes associated with the rhamnose pathway in Mtb have attracted attention as drug targets. The present work is onα-D-glucose-1-phosphate thymidylyltransferase (RmlA), the first enzyme involved in the
Neeruganti Harathi, Madhusudana Pulaganti, Anuradha Cm, Suresh Kumar Chitta   +3 more
openaire   +3 more sources

Molecular Docking Simulation of Cinchona Alkaloids Derivatives as Anti-cancer Agent

Indonesian Journal of Pharmaceutical Science and Technology, 2019
Teni Ernawati
openalex   +3 more sources

Biological evaluations of novel 2,3,3-Trisphosphonate in osteoclastic and osteoblastic activities [PDF]

, 2017
Bisphosphonates (BPs) are the first line treatment for many bone diseases including hypercalcimia associated with bone malignancies. In this paper, we introduce a new analogue of bisphosphonate called the 2,3,3-Trisphosphonate (2,3,3-TriPP) that was ...
Boccaccini, Aldo R., Cheong, Yuen Ki, Detsch, Rainer, Huang, Mei, Ren, Guogang   +4 more
core   +3 more sources