Results 31 to 40 of about 69,829 (264)

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

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

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

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

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

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

An unexpected alternative viologen electron mediator site in tungsten‐containing formate dehydrogenase

FEBS Letters, EarlyView.
An unexpected alternative interaction site for ethyl viologen was identified in formate dehydrogenase 1 from Methylorubrum extorquens. Combined mutagenesis, kinetic analysis, and docking revealed that aromatic residues near an iron–sulfur cluster enable flavin mononucleotide‐independent electron transfer, offering a framework for engineering improved ...
Eleni G. Poloniataki, Yong Hwan Kim
wiley   +1 more source

Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis

FEBS Letters, EarlyView.
Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee, Junho Jeong, Chae Yeong Lee, Hyunjoon Cho, Man Hwan Oh, Je Chul Lee, Jee‐Young Lee, Yangmee Kim   +7 more
wiley   +1 more source