drugdesign相关论文
Novel therapies are urgently needed to improve global treatment of SARS-CoV-2 infection.Herein,we briefly provide a conc......
Botulinum neurotoxins serotype A(BoNT/A)is the deadliest toxins known to humans and the“Category A”agent for bioterror......
Malaria still threatens global health seriously today.While the current discoveries of antima-larials are almost totally......
A series of novel 6-substituted diarylpyridine derivatives targeting the entrance channel of the NNRTI binding pocket(NN......
Design,synthesis and biological evaluation of novel fused heterocyclic derivatives as potent HIV-1 N
In current anti-HIV drug research field,diarylpyrimidines(DAPYs)represents the most potent and promising NNRTIs class fo......
Background: Allostery is a rapid and efficient way in many biological processes to regulate protein functions, where bin......
Background: Human immunodeficiency virus type 1 (HIV-1), which is the pathogen of acquired immunodeficiency syndrome (AI......
Discovery of a long-acting GLP-1 analogue for treating type II diabetes via N-methylation of amide b
As an endogenous insulinotropic hormone,Glucagon-like peptide-1(GLP-1)has tremendous potential in treating type Ⅱ diabe......
Substrate recognition and motive mode analyses of PFV integrase complexed with viral DNA via coarse-
HIV-1 integrase (IN) is an important target in the development of drugs against the AIDS virus.The drug design based on ......
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Histone deacetylases (HDAC) enzyme plays a significant role in transcriptional regulation by modifying the core histones......
Design,Synthesis and Interaction Study of Quinazoline-2(1H)-Thione Derivatives as Novel Bcl-xL Inhib
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构效关系(QSAR)和对接(DOCK)是计算机辅助药物设计(CADD)的两个主要工具.二者都从药物配体与蛋白质受体间的对接自由能出发预测药......
Unraveling the Dynamic Characteristics of the Boron-Nitrogen Interaction and Its Possible Implicatio
2-Aminoethoxydiphenyl borate(2-APB)a membrane permeable reagent that has extensive interactions with a bunch of membrane......
In the past few decades,much effort has been devoted to estimate accurate protein-ligand binding affinity,which is a cen......
Cyclic dinucleotides(CDNs)play key roles as second messengers and signaling molecules in bacteria and metazoans....
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This presentation involved in the development and application of virtual screening methods to aid the design of bioactiv......
Discovery of selective protein tyrosine phosphatases inhibitors using combined computational and exp
Protein tyrosine phosphatases(PTPs) constitute a large family of signaling enzymes and regulate a broad range of cellula......
Nuclear receptors(NRs),a family of 48 transcriptional factors,have been studied intensively for their roles in cancer de......
Nuclear receptors(NRs),a family of 48 transcriptional factors,have been studied intensively for their roles in cancer de......
In target-based drug design,a small molecule is designed to bind selected target(s)and makes a strong and enduring effec......
IMPROVING THE CORRELATION BETWEEN PREDICTED AND DETERMINED BIOACTIVITIES USING QUANTUM MECHANICS CHA
It is a great challenge to accurately predict the binding free energy(ΔG)of ligand to protein with limited computer res......
Shape comparing technologies based on Gaussian functions have been widely used in virtual screening of drug discovery.Fo......
Bone marrow stromal cell antigen 2 (BST-2) inhibits the release of HIV-1 and other enveloped viruses from the cell surfa......
Mechanism of allosteric activation of SIRT6 revealed by the action of rationally designed activators
The recent discovery of activator compounds binding to an allosteric site on the NAD+-dependent protein lysine deacetyla......
Synthesis and Biological Evaluation of Quinazolonethiazoles as New Potential Conquerors towards Pseu
Main observation and conclusionrnNovel quinazolonthiazoles were designed and synthesized as new potential antimicrobial ......
Design,Synthesis and Interaction Study of Quinazoline-2(1H)-Thione Derivatives as Novel Bcl-xL Inhib
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Hunting for chemicals with favorable pharmacological and toxicological properties remains a formidable challenge for......
Intrinsically disordered proteins (IDPs) show little ordered structures under physiological conditions.Roughly 10% o......
Recent Advances in QSAR and Their Applications in Predicting the Activities of Chemical Molecules, P
This review is to summarize three new QSAR (quantitative structure-activity relationship) methods recently developed......
Allosteric regulation of proteins is widely present in biological systems as an efficient way of function control.Ex......
Protein function originates from a cooperation of structural rigidity,dynamics at different timescales and allostery......
Intrinsically disordered proteins (IDPs) show little ordered structures under physiological conditions.Roughly 10% o......
A systematic review of reverse screening methods in search for protein targets of chemopreventive co
This presentation is an invited review of reverse screening methods to search for protein targets of chemopreventive......
G-protein-coupled receptors(GPCRs)comprise the largest class of therapeutic targets that aimed by approximately 45%o......
目的探索新药设计创新理论.方法研习自然法则,归纳、整理、桥接、整合传统药与现代药物设计之间的关系.结果结合科学天然药发展,创......
Design,Synthesis,and Evaluation of Fungicidal Activity of Novel Pyrazole-Containing Strobilurin Deri
Main observation and conclusionrnIn searching for novel fungicidal leads,a series of pyrazole-containing strobilurins we......
新药研究的过程一般可分为药物设计和新药开发两个阶段。药物设计包括:(1)针对某一特定治疗靶点设计先导化合物,(2)根据先导化合物......
