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基于分子对接、药效团的虚拟筛选和分子动力学研究以鉴定用于管理……的潜在先导化合物。 （原文结尾不完整，翻译可能存在一定局限性）

Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of .

作者信息

Damale Manoj G, Patil Rajesh B, Ansari Siddique Akber, Alkahtani Hamad M, Almehizia Abdulrahman A, Shinde Devanand B, Arote Rohidas, Sangshetti Jaiprakash

机构信息

Department of Pharmaceutical Medicinal Chemistry, Srinath College of Pharmacy Aurangabad M.S. 431136 India.

Sinhgad Technical Education Society's, Smt. Kashibai Navale College of Pharmacy Kondhwa (Bk) Pune India

出版信息

RSC Adv. 2019 Aug 21;9(45):26176-26208. doi: 10.1039/c9ra03281a. eCollection 2019 Aug 19.

DOI:10.1039/c9ra03281a
PMID:35531003
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9070323/
Abstract

The enzyme pantothenate synthetase panC is one of the potential new antimicrobial drug targets, but it is poorly characterized in . infection can cause gastric cancer and the management of infection is crucial in various gastric ulcers and gastric cancer. The current study describes the use of innovative drug discovery and design approaches like comparative metabolic pathway analysis (Metacyc), exploration of database of essential genes (DEG), homology modelling, pharmacophore based virtual screening, ADMET studies and molecular dynamics simulations in identifying potential lead compounds for the specific panC. The top ranked virtual hits STOCK1N-60270, STOCK1N-63040, STOCK1N-44424 and STOCK1N-63231 can act as templates for synthesis of new inhibitors and they hold a promise in the management of gastric cancers caused by .

摘要

泛酸合成酶panC是潜在的新型抗菌药物靶点之一，但在……中其特征描述不足。……感染可导致胃癌，在各种胃溃疡和胃癌中，……感染的管理至关重要。当前研究描述了使用创新的药物发现和设计方法，如比较代谢途径分析（Metacyc）、必需基因数据库（DEG）探索、同源建模、基于药效团的虚拟筛选、ADMET研究和分子动力学模拟，以识别针对……特异性panC的潜在先导化合物。排名靠前的虚拟命中物STOCK1N - 60270、STOCK1N - 63040、STOCK1N - 44424和STOCK1N - 63231可作为合成新型……抑制剂的模板，它们在治疗由……引起的胃癌方面具有前景。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/14cfe5ae0b6d/c9ra03281a-f14.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/a6ddf14568f2/c9ra03281a-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/2ea6ece632d3/c9ra03281a-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/5ffd6939a1c4/c9ra03281a-f11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/ae5ee40d3ffe/c9ra03281a-f12.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/5389494455e4/c9ra03281a-f13.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/14cfe5ae0b6d/c9ra03281a-f14.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/0560eeaf5b4e/c9ra03281a-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/cb1c9867e372/c9ra03281a-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/d0b6029d727f/c9ra03281a-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/453bb6ca40be/c9ra03281a-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/a7ad384d259f/c9ra03281a-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/b986b7ac2a75/c9ra03281a-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/df32becf4fa6/c9ra03281a-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/c9d5cf7c4418/c9ra03281a-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/a6ddf14568f2/c9ra03281a-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/2ea6ece632d3/c9ra03281a-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/5ffd6939a1c4/c9ra03281a-f11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/ae5ee40d3ffe/c9ra03281a-f12.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/5389494455e4/c9ra03281a-f13.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a44/9070323/14cfe5ae0b6d/c9ra03281a-f14.jpg

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