Results 1 to 10 of about 26,236 (204)

Homology Modelling, Molecular Docking and Molecular Dynamics Simulation Studies of CALMH1 against Secondary Metabolites of Bauhinia variegata to Treat Alzheimer’s Disease

Brain Sciences, 2022
Calcium homeostasis modulator 1 (CALHM1) is a protein responsible for causing Alzheimer’s disease. In the absence of an experimentally designed protein molecule, homology modelling was performed.
Noopur Khare, Sanjiv Kumar Maheshwari, Syed Mohd Danish Rizvi, Hind Muteb Albadrani, Suliman A. Alsagaby, Wael Alturaiki, Danish Iqbal, Qamar Zia, Chiara Villa, Saurabh Kumar Jha, Niraj Kumar Jha, Abhimanyu Kumar Jha   +11 more
doaj   +1 more source

In silico study of fucoxanthin as a tumor cytotoxic agent

Journal of Pharmacy and Bioallied Sciences, 2012
Background: Fucoxanthin is a potential tumor cytotoxic compound. However, mechanisms underlying the activities are unclear. Aim: This in silico study aimed to predict the main mechanism of fucoxanthin; whether with its binding to p53 gene, CDK2, or ...
Hedi I Januar, Ariyanti S Dewi, Endar Marraskuranto, Thamrin Wikanta   +3 more
doaj   +1 more source

Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening

Journal of Cheminformatics, 2018
Background Protein-ligand docking programs are routinely used in structure-based drug design to find the optimal binding pose of a ligand in the protein’s active site.
Hio Kuan Tai, Siti Azma Jusoh, Shirley W. I. Siu   +2 more
doaj   +1 more source

Investigating the Anticancer Activity of G-Rh1 Using In Silico and In Vitro Studies (A549 Lung Cancer Cells)

Molecules, 2022
Ginsenoside Rh1 (G-Rh1), a possible bioactive substance isolated from the Korean Panax ginseng Meyer, has a wide range of pharmacological effects.
Jinnatun Nahar, Vinothini Boopathi, Mohanapriya Murugesan, Esrat Jahan Rupa, Deok Chun Yang, Se Chan Kang, Ramya Mathiyalagan   +6 more
doaj   +1 more source

Development of A. solani β-tubulin models and comparison of docking results for benzo[d]azoles derivatives as potential antifungal agents

Chimica Techno Acta
An approach to developing a docking protocol using free software such as KNIME, DataWarrior, AutoDock Vina, AutoDockTools, OpenBabel and the SWISS-MODEL service was described.
Konstantin L. Obydennov, Tatiana A. Kalinina, Tatiana V. Glukhareva, Vasiliy A. Bakulev   +3 more
doaj   +1 more source

Comparing the Performance of Molecular Docking Tools for HIV-1 Protease Inhibitors

Journal of Advanced Engineering and Computation, 2023
Human immunodeficiency virus (HIV) continues to pose a significant public health threat worldwide, disproportionately affecting marginalized and vulnerable populations despite advancements in prevention and treatment.
Han Thi Ngoc Pham, Huong Thi Thu Phung
doaj   +1 more source

Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands

Journal of Cheminformatics
Protein-ligand docking is a computational method routinely used in many structural biology applications. It usually involves one receptor and one ligand.
Radek Halfar, Jiří Damborský, Sérgio M. Marques, Jan Martinovič   +3 more
doaj   +1 more source

Benchmarking docking, density functional theory and molecular dynamics studies to assess the aldose reductase inhibitory potential of Trigonella foenum-graecum compounds for managing diabetes-associated complications [PDF]

Pharmacia
Inhibition of aldose reductase (AR) could be a beneficial strategy for managing diabetes-associated complications. Trigonella foenum-graecum (TFG) is used around the globe as a traditional medicine for the management of diabetes.
Mohammed Albratty, Neelaveni Thangavel, Balakumar Chandrasekaran, Abdulkarim M. Meraya, Hassan Ahmad Alhazmi, Sankar Muthumanickam, Pandi Boomi, Natarajan Boopala Bhagavan, Safaa F. Saleh   +8 more
doaj   +3 more sources

Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms

Data in Brief, 2021
The continuous havoc wrecked by tuberculosis among humans worldwide remains colossal. In this work, twenty-one (21) 2-(quinoline-4-yloxy)acetamide analogues were observed against Mycobacterium tuberculosis catalase-peroxidase (This enzyme shields ...
Abel Kolawole Oyebamiji, Olubunmi Modupe Josiah, Sunday Adewale Akintelu, Moriam Dasola Adeoye, Babatunde Olasupo Sabitu, Dayo Felix Latona, Akintomiwa O. Esan, Emmanuel Ayodele Soetan, Banjo Semire   +8 more
doaj   +1 more source

Cyclization of N-acetyl derivative: Novel synthesis – azoles and azines, antimicrobial activities, and computational studies

Heterocyclic Communications, 2022
2-Pyridone is considered as one of the most famous efficient pharmaceutical compounds. Many approaches were discovered to synthesize 2-pyridone. In this present research, chloroacetylation of benzylamine at simple conditions, EtONa/EtCOONa produced N ...
Hamed Eman O., Assy Mohamed G., Ouf Nabil H., Elsayed Doaa A., Abdellattif Magda H.   +4 more
doaj   +1 more source