Molecular docking

The main components of black ginger (Kaempferia parviflora Wall ex Baker.) show diverse biological effects, especially potential ancancer activity. Thirty-five bioactive compounds were screened for ancancer activity by molecular docking with AutoDock Vina software on VEGFR2 kinase.

10p viling 11-10-2024 0 0   Download

Medicines in the DPP4 inhibitor class include sitagliptin, saxagliptin, linagliptin, and alogliptin. However, research data on the mechanism of action of the active ingredients of WBG on DPP4 are also limited. Therefore, this in silico study aimed to idenfy acve ingredients with strong or potential effects on the DPP4 target for andiabec acvity of WBG.

8p viling 11-10-2024 0 0   Download

A novel series of s-triazine derivatives was designed and screened for in silico an cancer activity in histone deacetylase 6 (HDAC6) target by molecular docking method using AutoDock Vina.

10p vifilm 11-10-2024 1 0   Download

The study's purpose is to in silico molecular docking of some new s-triazine derivatives for anticancer activity on the VEGFR2 receptor. Fifty s-triazine derivatives were screened for anticancer activity through inhibition of VEGFR2 (vascular endothelial growth factor receptor-2) by molecular docking method using AutoDock Vina software.

10p vifilm 11-10-2024 0 0   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 viengfa 29-09-2024 3 1   Download

Distichochlamys citrea (DC) is an endemic ginger species used in treating associatedheart diseases in traditional medicine in Vietnam. However, scientific evidence to support the local use of this plant was limited. The present study aimed to investigate the antioxidant and antithrombotic activities of D. citrea extracts for the first time. The antioxidant activity of DC extracts was assessed by scavenging DPPH radical and measuring their total phenolic content (TPC). The antithrombotic activity was evaluated by inhibiting platelet aggregation and prolonging blood coagulation.

17p xuanphongdacy06 18-09-2024 3 1   Download

In this study, a computational investigation of the physicochemical properties of hypericin and pseudohypericin revealed drug-like characteristics. Pharmacokinetic predictions indicated that hypericin and pseudohypericin are non-toxic to the central nervous system, hepatic system, and cardiac system. Molecular docking results indicated a strong binding affinity of hypericin/pseudohypericin with MPXV thymidylate kinase. As a result, these compounds are being considered as potential Mpox control candidates.

11p xuanphongdacy06 18-09-2024 3 1   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 9 7   Download

This study revealed that the major contributing descriptors of 2D QSAR studies are DeltaEpsilonB and DeltaPsiA and 3D QSAR model proves the steric as well as electrostatic effects determine the binding affinity for the drug development. The results of the current computational studies are useful for further designing novel chemical entities of anti-microbial agent.

19p dianmotminh02 03-05-2024 8 3   Download

Nghiên cứu này mô tả đánh giá sàng lọc in silico về các hợp chất thực vật của cây Chùa dù nhằm mục tiêu vào yếu tố hoại tử khối u α (TNF-α) bằng phương pháp mô phỏng gắn kết phân tử (molecular docking). Cấu trúc phân tử đã được thực hiện để xem xét mô hình gắn kết của các hợp chất thực vật cây Chùa dù cùng với cấu trúc tinh thể của TNF-α (PDB ID: 2AZ5) bằng cách sử dụng chương trình AutoDock Vina, tiếp theo là nghiên cứu về các axit amin tương tác và tác động của chúng đối với khả năng ức chế của các hợp chất tiềm năng.

8p viritesh 02-04-2024 6 2   Download

Bài viết trình bày việc khám phá cơ chế tác dụng của các chất trong cây lá đắng - Vernonia Amygdalina (VA) Asteraceae trên bệnh đái tháo đường týp 2 (ĐTĐ T2) ở cấp độ phân tử. Phương pháp nghiên cứu: Sử dụng kỹ thuật mô phỏng trên máy tính (in silico) gồm dược lý nối mạng (network pharmacology) và gắn kết phân tử (molecular docking) để dự đoán cơ chế thông qua xác định các đích tác động cho các chất của VA trên ĐTĐ T2.

12p vipanda 29-01-2024 10 3   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 4 2   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 7 0   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 40 7   Download

In the present article, we address the question that how important role do the Quantum Mechanic (QM) and Molecular Mechanics (MM) forces play in ligand docking on protein, via the use semi-quantum relaxation approach (SQRA) using different forces, e.g. quantum, Van der Waals and Coulomb ones, in the process of ligand - protein docking. The QM approximation is applied to calculate the QM forces of neighbor protein-atoms acting on ligands. The L-J 6-12 empirical potential model and Coulomb rule are applied to calculate the forces from the rest protein-atoms on each ligand - atom.

11p uocvong01 24-09-2015 62 4   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 36 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 46 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 51 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 54 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 39 4   Download