Molecular docking

Acetylcholinesterase (AChE) has been one of the important and potential targets in the discovery, and development of new drugs for treating and slowing the progression of Alzheimer's disease (AD). This research suggests potential structural frameworks for synthesizing AChE inhibitor derivatives for treating AD.

11p vihyuga 04-03-2025 0 0   Download

This study aimed to design novel Glutaminyl Cyclase (QC) inhibitors based on 2D-QSAR study, ligand-based pharmacophore modeling and molecular docking. A 2D-QSAR model was developed from a dataset of 1681 QC inhibitors by using Support Vector Regression (SVR) algorithm with 256-bit Morgan fingerprints.

17p vihyuga 04-03-2025 1 1   Download

Spermatogenesis is a complex process involving mitotic cell division, meiosis, and spermiogenesis. This study aimed to examine the therapeutic effects and mechanisms of Panax ginseng in improving spermatogenesis, using a systematic network pharmacology approach and molecular docking.

14p viharuno 03-01-2025 6 2   Download

Đề tài "Nghiên cứu chuyển dạng bột sấy phun từ tinh dầu lá cây màng tang (Litsea cubeba (Lour.) Pers.)" nghiên cứu nhằm 3 mục tiêu: Xác định được thành phần hoá học từ tinh dầu lá màng tang bằng phương pháp GC-MS; đánh giá thêm tiềm năng sinh học của tinh dầu lá màng tang bằng phương pháp Molecular Docking; xây dựng được công thức bào chế bột sấy phun từ tinh dầu lá cây màng tang.

52p dianmotminh03 06-06-2024 19 7   Download

Master's thesis of Science "Investigation into the modulation of circadian clock proteins by dietary compounds and small molecules" is structured as follows: Chapter 1 Introduction; Chapter 2 Identification of novel bioactive compounds from Olea europaea by evaluation of chemical compounds in the OliveNetTM library: in silico bioactivity and molecular modelling, and in vitro validation of hERG activity; Chapter 3 Modulation of circadian core clock proteins by dietary compounds; Chapter 4 Molecular mechanisms of action of selected olive phenolics against epigenetic modifiers and the structur...

235p runthenight04 02-02-2023 5 3   Download

The selective effects of these inhibitors are governed by substituent at position 5. Kinetic studies and molecular docking simulation were performed for elucidating mechanisms of enzyme-inhibitor complex formation.

12p tocectocec 25-05-2020 10 1   Download

The objectives of the thesis: Molecular docking studies on acetylcholinesterase were performed to predict the chalcone structure has good in silico AChE acetylcholinesterase inhibitory activity. The potential chalcone compounds were synthesized and studied for their in vitro and in vivo AChE inhibitory activities

25p xacxuoc4321 09-07-2019 43 7   Download

Introducing site-directed mutations in surface-exposed residues of subunit II of the heme aa3 cytochrome c oxidase of Paracoccus denitrificans, we analyze the kinetic parameters of electron transfer from reduced horse heart cytochrome c. Specifically we address the following issues: (a) which residues on oxidase contribute to the docking site for cytochrome c, (b) is an aromatic side chain required for electron entry from cytochrome c, and (c) what is the molecular basis for the previously observed biphasic reaction kinetics....

9p system191 01-06-2013 37 3   Download

Protein molecular modelling and ligand docking were employed for the design of anthraquinone galactosyl-bio-mimetic dye ligands (galactosyl-mimodyes) for the target enzyme galactose dehydrogenase (GaDH). Using appro-priate modelling methodology, a GaDH model was build based on a glucose-fructose oxidoreductase (GFO) protein template.

15p tumor12 22-04-2013 50 2   Download

NMR spectroscopy and X-ray crystallography have provi-ded important insight into structural features of phenyl-alanine hydroxylase (PAH) and tyrosine hydroxylase (TH). Nevertheless, significant problems such as the substrate specificity of PAHand the different susceptibility of TH to feedback inhibition by L-3,4-dihydroxyphenylalanine (L-DOPA) compared with dopamine (DA) remain unre-solved.

11p tumor12 20-04-2013 53 3   Download

Experimental autoimmune encephalomyelitis can be induced in susceptible animals by immunodominant deter-minants of myelin basic protein (MBP). To characterize the molecular features of antigenic sites important for designing experimental autoimmune encephalomyelitis suppressing molecules, we report structural studies, based on NMR experimental data in conjunction with molecular dynamic simulations, of the potent linear dodecapeptide epitope of guinea pig MBP, Gln74-Lys75-Ser76-Gln77-Arg78-Ser79-Gln80-Asp81-Glu82-Asn83-Pro84-Val85 [MBP(74–85)], and its antagonist analogue Ala81MBP(74–85)....

15p awards 05-04-2013 56 3   Download

The binding characteristics of a series of PPARcligands (GW9662, GI 262570, cis-parinaric acid, 15-deoxy-D 12,14 -prostaglandin J2 , LY171883, indomethacin, linoleic acid, palmitic acid and troglitazone) to human PPARcligand binding domain have been investigated for the first time by using surface plasmon resonance biosensor technology, CD spectroscopyandmoleculardockingsimulation.

12p dell39 03-04-2013 40 4   Download

Tuyển tập các báo cáo nghiên cứu về y học được đăng trên tạp chí y học quốc tế cung cấp cho các bạn kiến thức về ngành y đề tài: The discovery of potential acetylcholinesterase inhibitors: A combination of pharmacophore modeling, virtual screening, and molecular docking studies

13p toshiba23 18-11-2011 83 3   Download