Results 1 to 10 of about 392,769 (324)

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

Engineering of Ocriplasmin Variants by Bioinformatics Methods for the Reduction of Proteolytic and Autolytic Activities [PDF]

Iranian Journal of Medical Sciences, 2021
Background: Ocriplasmin has been developed for the induction of posterior vitreous detachment in patients with vitreomacular adhesion. At physiological pH, ocriplasmin is susceptible to autolytic and proteolytic degradation, limiting its activity ...
Roghayyeh Baghban, Safar Farajnia, Younes Ghasemi, Mojtaba Mortazavi, Samaneh Ghasemali, Mostafa Zakariazadeh, Nosratollah Zarghami, Nasser Samadi   +7 more
doaj   +1 more source

Identification of Natural Compounds of the Apple as Inhibitors against Cholinesterase for the Treatment of Alzheimer’s Disease: An In Silico Molecular Docking Simulation and ADMET Study

Nutrients, 2023
Alzheimer’s disease (AD), the most common type of dementia in older people, causes neurological problems associated with memory and thinking.
Q. M. Jamal, M. I. Khan, Ali H. Alharbi, Varish Ahmad, Brijesh Singh Yadav   +4 more
semanticscholar   +1 more source

Integrative Ligand-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Simulation Approaches Identified Potential Lead Compounds against Pancreatic Cancer by Targeting FAK1

Pharmaceuticals, 2023
Pancreatic cancer is a very deadly disease with a 5-year survival rate, making it one of the leading causes of cancer-related deaths globally. Focal adhesion kinase 1 (FAK1) is a ubiquitously expressed protein in pancreatic cancer. FAK, a tyrosine kinase
Mohammad Habibur Rahman Molla, M. O. Aljahdali, Md. Afsar Ahmed Sumon, Amer H. Asseri, Hisham N. Altayb, Md Shafiqul Islam, A. Alsaiari, F. A. D. M. Opo, N. Jahan, Foysal Ahammad, Farhan Mohammad   +10 more
semanticscholar   +1 more source

Exploration of phenolic acid derivatives as inhibitors of SARS-CoV-2 main protease and receptor binding domain: potential candidates for anti-SARS-CoV-2 therapy

Frontiers in Chemistry, 2023
Severe acute respiratory Syndrome-Coronavirus-2 (SARS-CoV-2) is the etiological virus of Coronavirus Disease 2019 (COVID-19) which has been a public health concern due to its high morbidity and high mortality.
Nusrat Shafiq, Aiman Mehroze, Warda Sarwar, Uzma Arshad, Shagufta Parveen, Maryam Rashid, Ariba Farooq, Naila Rafiq, Gezahign Fentahun Wondmie, Yousef A. Bin Jardan, Simone Brogi, Mohammed Bourhia   +11 more
doaj   +1 more source

The Inhibitors of CDK4/6 from a Library of Marine Compound Database: A Pharmacophore, ADMET, Molecular Docking and Molecular Dynamics Study

Marine Drugs, 2022
Background: CDK4/6 (Cyclin-dependent kinases 4/6) are the key promoters of cell cycle transition from G1 phase to S phase. Thus, selective inhibition of CDK4/6 is a promising cancer treatment.
Lianxiang Luo, Qu Wang, Yinglin Liao
doaj   +1 more source

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

bioRxiv, 2022
Malaria chemotherapy has been plagued by parasite resistance. Novel drugs must be continually explored for malaria treatment. Plasmodium falciparum requires host glucose for survival and proliferation. Protein involved in hexose permeation, P. falciparum
Afolabi J. Owoloye, Funmilayo C. Ligali, Ojochenemi.A Enejoh, A. Musa, O. Aina, Emmanuel Taiwo Idowu, K. Oyebola   +6 more
semanticscholar   +1 more source

Penambatan Molekul dan Simulasi Dinamika Molekular Kandungan Minyak Kayu Manis dan Minyak Serai Dapur Sebagai Antibakteri Methicillin Resistant Staphylococcus aureus

Alchemy, 2022
Meluasnya penyebaran Methicillin Resistant Staphylococcus aureus (MRSA) yang kebal terhadap antibiotik β-laktam membuat penelitian untuk menemukan senyawa aktif yang memiliki potensi sebagai antibakteri MRSA menjadi penting.
Caesart Leonardo Kaharudin, Afif Akmal Afkauni, Aditya Yuan Pramudyansyah, Niko Prasetyo   +3 more
doaj   +1 more source

Homology modeling and molecular docking simulation of some novel imidazo[1,2-a]pyridine-3-carboxamide (IPA) series as inhibitors of Mycobacterium tuberculosis

Journal of Genetic Engineering and Biotechnology, 2021
Tuberculosis (TB) remains a serious global health challenge that is caused by Mycobacterium tuberculosis and has killed numerous people. This necessitated the urgent need for the hunt and development of more potent drugs against the fast-emerging ...
Mustapha Abdullahi, S. Adeniji, D. Arthur, A. Haruna   +3 more
semanticscholar   +1 more source

In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation

Chinese Journal of Integrative Medicine, 2021
To explore potential natural products against severe acute respiratory syndrome coronavirus (SARS-CoV-2) via the study of structural and non-structural proteins of human coronaviruses.
Rajib Hossain, Chandan Sarkar, S. M. H. Hassan, R. Khan, Mohammad Arman, Pranta Ray, M. T. Islam, S. Daştan, Javad Sharifi‐Rad, Z. Almarhoon, M. Martorell, W. Setzer, D. Calina   +12 more
semanticscholar   +1 more source