Results 41 to 50 of about 77,593 (305)

Molecular Docking and Dynamic Simulation of UDP-N-Acetylenolpyruvoylglucosamine Reductase (MurB) Obtained from Mycobacterium Tuberculosis Using in Silico Approach

, 2020
The UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) catalyze the final steps of the UDP-N-acetylmuramic acid (UDPMurNAc) formation in the peptidoglycan biosynthesis pathway. The absence of this pathway in mammal made it an attractive target for drug
Mohammed Mustapha, Mohammed, Mustafa, Alhaji Isa   +1 more
core   +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

The Potential role of Procyanidin as a Therapeutic Agent against SARS-CoV-2: A Text Mining, Molecular Docking and Molecular Dynamics Simulation Approach

, 2020
A novel coronavirus (SARS-CoV-2) has caused a major outbreak in human all over the world. There are several proteins interplay during the entry and replication of this virus in human.
Balu, Bhasuran, Jeyakumar, Natarajan, Nikhil, Maroli, Ponmalai, Kolandaivel   +3 more
core   +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, Chevva Moremmagai Anuradha, Suresh Kumar Chitta   +3 more
openaire   +2 more sources

Interpreting the effects of DNA polymerase variants at the structural level

Molecular Oncology, EarlyView.
Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi, Karolina Krzesińska, Ludovica Beltrame, Pablo Sánchez‐Izquierdo Besora, Matteo Tiberti, Mef Nilbert, Anna Rohlin, Elena Papaleo   +7 more
wiley   +1 more source

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

On the Integration of Pharmacophore Model and Molecular Docking Method

Journal of Algorithms & Computational Technology, 2011
Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is ...
G. Dong, X.J. Deng, J.H. Xiao
doaj   +1 more source

CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents

Indonesian Journal of Chemistry, 2020
Malaria is a disease that commonly infects humans in many tropical areas. This disease becomes a serious problem because of the high resistance of Plasmodium parasite against the well-established antimalarial agents, such as Artemisinin.
Isman Kurniawan, Muhammad Salman Fareza, Ponco Iswanto   +2 more
doaj   +1 more source

Molecular Modeling Insights into Metal-Organic Frameworks (MOFs) as a Potential Matrix for Immobilization of Lipase: An In Silico Study

Biology, 2023
CRL is a highly versatile enzyme that finds extensive utility in numerous industries, which is attributed to its selectivity and catalytic efficiency, which have been impeded by the impracticality of its implementation, leading to a loss of native ...
Prasanna J. Patil, Subodh A. Kamble, Maruti J. Dhanavade, Xin Liang, Chengnan Zhang, Xiuting Li   +5 more
doaj   +1 more source