Results 1 to 10 of about 6,028,998 (307)

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

Investigating the potential therapeutic compounds of Equisetum ramosissimum Desf. against uropathogenic Escherichia coli through molecular docking, MD simulation, ADMET and toxicity predictions

In Silico Research in Biomedicine
Introduction: Urinary tract infections (UTIs) are one of the most serious public health problems and preventive through plant-based products with the lead from traditional herbal practices. Methods: The present study aimed to screen the drug potential of
Jeyalatchagan Sureshkumar, Singamoorthy Amalraj, Govidaraju Varatharaju, Srinivasan Prabhu, Muniappan Ayyanar   +4 more
doaj   +1 more source

Computational insights into the inhibitory mechanism of human AKT1 by an orally active inhibitor, MK-2206.

PLoS ONE, 2014
The AKT signaling pathway has been identified as an important target for cancer therapy. Among small-molecule inhibitors of AKT that have shown tremendous potential in inhibiting cancer, MK-2206 is a highly potent, selective and orally active allosteric ...
Mohd Rehan, Mohd A Beg, Shadma Parveen, Ghazi A Damanhouri, Galila F Zaher   +4 more
doaj   +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

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

Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine

Journal of Biomolecular Structure and Dynamics, 2022
Flucytosine (5-fluorocytosine), a fluorine derivative of pyrimidine, has been studied both experimentally and quantum chemically. To obtain the optimized structure, vibrational frequencies and other various parameters, the B3LYP method with a 6-311++G(d,p) basis set was used.
Neha Agarwal, Aysha Fatima, Prabuddha Bhattacharya, S. Muthu, Himanshu Arora, Nazia Siddiqui, Saleem Javed   +6 more
openaire   +2 more sources

Regioselectivity of CYP2B6: homology modeling, molecular dynamics simulation, docking

Journal of Molecular Modeling, 2002
Human cytochrome P450 (CYP) 2B6 activates the anticancer prodrug cyclophosphamide (CPA) by 4-hydroxylation. In contrast, the same enzyme catalyzes N-deethylation of a structural isomer, the prodrug ifos-famide (IFA) thus causing severe adverse drug effects.
Bathelt, Christine, Schmid, Rolf D., Pleiss, Jürgen   +2 more
openaire   +3 more sources

Computational Development of New Inhibitors for Apoptosis Stimulating Protein of p53 (iASPP) Using Pharmacophore Modeling, Docking, and MD Simulation Approaches

Journal of Cancer Biomoleculars and Therapeutics
Inhibitor of apoptosis-stimulating protein of p53 (iASPP) overexpression is associated with diverse human tumors, including lung cancer, colorectal cancer, prostate cancer, acute leukemia, hepatocellular carcinoma, cervical cancer, and ovarian cancer ...
Aftab Alam, Muhammad Junaid, Muhammad Fawad Ali, Sajid Ali, Muhammad Riaz, Sana Haq, Abdul Wadood   +6 more
doaj   +1 more source

In Silico Approaches for Rational Drug Design and Potential Enzyme Inhibitors Discovery: A Mini-Review [PDF]

Journal of Advanced Biomedical Sciences
The field of drug design has undergone remarkable advancements with the advent of in silico methods, which utilize computational approaches that accelerate the discovery and development of novel therapeutics.
Morteza Sadeghi, Mehran Miroliaei, Mustafa Ghanadian   +2 more
doaj  

Mechanisms Underlying the Therapeutic Effects of JianPiYiFei II Granules in Treating COPD Based on GEO Datasets, Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations

Biology
Background: JianPiYiFei (JPYF) II granules are a Chinese medicine for the treatment of chronic obstructive pulmonary disease (COPD). However, the main components and underlying mechanisms of JPYF II granules are not well understood.
Liyuan Pang, Yongjuan Zhao, Yang Xu, Chencheng Gao, Chao Wang, Xiao Yu, Fang Wang, Kan He   +7 more
doaj   +1 more source