The dock

A fragment-based approach has been applied to derive 2-(7-hydroxy-2-oxo-2H-chromen-4- yl)acetic acid 1 into 4 new coumarin derivatives 2a-d through amide bonds. The compounds were screened for their anticancer activity using MTT assay on MCF-7 and HepG2 cell lines.

10p viaburame 14-03-2025 0 0   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

In this study, 2D-QSAR analysis and molecular docking were performed to investigate the relationship between the hydroxamatebased HDAC inhibitors with benzimidazole scaffold and the activity toward HDAC6. A dataset of 55 N-hydroxybenzamide, Nhydroxypropenamide derivatives containing benzimidazole structure with HDAC6 in vitro activity were collected.

8p vihyuga 04-03-2025 2 1   Download

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 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 7 2   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

Đề tài "Sàng lọc in silico các hợp chất alkaloid có tác dụng ức chế thụ thể ERalpha hướng điều trị bệnh ung thư vú" nghiên cứu nhằm 2 mục tiêu: Sàng lọc các hợp chất alkaloid có tác dụng ức chế thụ thể ER-alpha bằng phương pháp docking phân tử; phân tích các đặc điểm giống thuốc và tính toán các thông số dược động học và độc tính của các hợp chất tốt nhất thu được sau quá trình sàng lọc.

59p unforgottennight09 26-10-2022 28 12   Download

Khóa luận được nghiên cứu với mục tiêu nhằm sàng lọc và tìm kiếm hợp chất tự nhiên có tác dụng ức chế IL-6 bằng phương pháp docking; Nghiên cứu đặc điểm giống thuốc của các hợp chất tốt nhất, thu được sau quá trình sàng lọc, thông qua chỉ số hóa lý của cấu trúc và đặc điểm của cây dược liệu.

50p chuheodethuong25 12-07-2021 85 14   Download

Objectives of the dissertation: Structured design of coxib - combretastatin hybrid compounds. Synthesize coxib - combretastatin hybrid compounds. Screening for anti-cancer and anti-inflammatory activities of hybrid compounds. Identifying anti-inflammatory and anti-cancer mechanisms of hybrid compounds. Docking of a hybrid coxib - combretastatin compound with two purpose effect COX2 and tubulin.

27p extraenglish 24-05-2021 9 4   Download

Synthesis and structural determination of some 4-aminoquinazoline derivatives containing prop-2-yn-1-yloxy substituents at C-6 position; research and synthesize and determine the hybrid compound structure containing Quinazoline frame; research on carcinogenic activity and inhibition of acetylcholinesterase enzyme of synthetic compounds; studying protein docking and predicting the pharmacokinetic properties of some compounds that inhibit the enzyme acetylcholinesterase.

26p capheviahe27 23-02-2021 42 4   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

pay off pay off (informal) (of a plan or an action, especially one that involves risk): to be successful and bring good results eg: The gamble paid off. pay somebody off/ pay off somebody: - to pay somebody what they have earned and tell them to leave their job Eg: The crew were paid off as soon as the ship docked

4p lathucuoicung123 26-09-2013 91 9   Download

Dock cho Mac Snow Leopard .Thanh tiện ích Dock là một cách tuyệt vời để lưu trữ các chương trình bạn thường sử dụng mà không cần vào thư mục Applications để tìm kiếm chúng mỗi khi cần đến. Tuy nhiên nếu bạn có quá nhiều các chương trình thường xuyên sử dụng, điều này có thể khiến bạn cảm thấy thanh dock ngày càng đông đúc và không còn tiện lợi như trước.

6p chuaaiyeu 19-08-2013 45 4   Download

Bạn có thể thiết lập để chạy ứng dụng tự động khi khởi động máy Mac trực tiếp trên thanh Dock hay chọn trong System Preferences của Mac OS X. Đôi khi bạn muốn thiết lập để một số ứng dụng tự động chạy mỗi khi khởi động máy Mac. Với hai thủ thuật đơn giản sau, bạn có thể dễ dàng cho bất kì ứng dụng nào hay thậm chí một loạt ứng dụng tự động chạy khi khởi động HĐH Mac. Các thủ thuật sau hoạt động tốt trên HĐH Mac OS X Lion, nhưng cũng chạy tốt...

3p sunshine_10 28-07-2013 98 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 38 3   Download

The structure of the N-terminal docking and dimerization domain of the type IIa regulatory subunit (RIIa D/D) of protein kinase A (PKA) forms a noncovalent stand-alone X-type four-helix bundle structural motif, consisting of two helix-loop-helix monomers. RIIa D/D possesses a strong hydrophobic core and two distinct, exposed faces. A hydrophobic face with a groove is the site of protein–protein interactions necessary for subcellular localization.

12p research12 01-06-2013 53 4   Download

Csk-binding protein⁄phosphoprotein associated with glycosphingolipid-enriched domains is a transmembrane adaptor protein primarily involved in negative regulation of T-cell activation by recruitment of C-terminal Src kinase (Csk), a protein tyrosine kinase which represses Src kinase activity through C-terminal phosphorylation. Recruitment of Csk occurs via SH2-domain binding to PAG pTyr317, thus, the interaction is highly dependent on phosphorylation performed by the Src family kinase Fyn, which docks onto PAG using a dual-domain binding mode involving both SH3- and SH2-domains of Fyn....

12p research12 29-04-2013 42 3   Download

The X-ray structure of variant A of authentic boar salivary lipocalin (SAL), a pheromone-binding protein specifically expressed in the submaxillary glands of the boar, has been solvedandrefinedat 2.1 A ˚ resolution.The structuredisplays a classical lipocalin fold with a nine-stranded sandwiched bbarrel and anahelix.

8p research12 29-04-2013 38 2   Download

Although a steadily increasing number of protein±ligand docking experiments have been performed successfully, there are only few studies concerning protein±sugar inter-actions. In this study, we investigate the interaction of wheat germ agglutinin (WGA) withN-acetylglucosamine and a number of its derivatives and predict the binding free ener-gies using ¯exible docking techniques.

7p research12 29-04-2013 37 2   Download