AIMC Topic: Structure-Activity Relationship

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Synthesis of new analogs of AKBA and evaluation of their anti-inflammatory activities.

Bioorganic & medicinal chemistry
A new series of 11-keto-β-boswellic acid and 3-O-acetyl-11-keto-β-boswellic acid analogs (5, 7, 8, 10, 13, 18a-d, 27a-c, 28a-d) were synthesized by modification of hydroxyl and acid functional moieties of boswellic acids. The structures of these anal...

Synthesis and antimicrobial studies of novel derivatives of 4-(4-formyl-3-phenyl-1H-pyrazol-1-yl)benzoic acid as potent anti-Acinetobacter baumannii agents.

Bioorganic & medicinal chemistry letters
Microbial resistance to antibiotics is a global concern. The World Health Organization (WHO) has identified antimicrobial resistance as one the three greatest threats for human beings in the 21st century. Without urgent and coordinated action, the wo...

Anticancer and anti-inflammatory activities of girinimbine isolated from .

Drug design, development and therapy
Therapy that directly targets apoptosis and/or inflammation could be highly effective for the treatment of cancer. is an edible herb that has been traditionally used for cancer treatment as well as inflammation. Here, we describe that girinimbine, a...

Sulfonamide-based non-alkyne LpxC inhibitors as Gram-negative antibacterial agents.

Bioorganic & medicinal chemistry letters
We attempted to optimize sulfonamide-based non-alkyne LpxC inhibitors by focusing on improvements in enzyme inhibitory and antibacterial activity. It was discovered that inhibitors possessing 2-aryl benzofuran as a hydrophobe exhibited good activity....

Pectic Oligosaccharide from tomato exhibiting anticancer potential on a gastric cancer cell line: Structure-function relationship.

Carbohydrate polymers
Pectic Polysaccharide (PP) from dietary sources has been known to prevent cancer growth and hence impede cancer progression. We evaluated anticancer effect of Pectic-Oligosaccharide isolated from Sour Raw Tomato (SrTPO); its bioavailability and struc...

A renaissance of neural networks in drug discovery.

Expert opinion on drug discovery
INTRODUCTION: Neural networks are becoming a very popular method for solving machine learning and artificial intelligence problems. The variety of neural network types and their application to drug discovery requires expert knowledge to choose the mo...

Synthesis, identification and in vitro biological evaluation of some novel quinoline incorporated 1,3-thiazinan-4-one derivatives.

Bioorganic & medicinal chemistry letters
The present study describes the synthesis of two new series of 3-hydroxy-N-(4-oxo-2-phenyl-1,3-thiazinan-3-yl)-8-(trifluoromethyl)quinoline-2-carboxamide derivatives (4a-j) and 3-((7-chloroquinolin-4-ylamino)methyl)-2-phenyl-1,3-thiazinan-4-one deriv...

Structure-activity relationship studies of 1-(1'-hydroxyalkyl)rupestonic acid methyl esters against influenza viruses.

Bioorganic & medicinal chemistry letters
A series of 1-(1'-hydroxyalkyl)rupestonic acid methyl esters were synthesized via the condensation of methyl rupestonate with various aldehydes in the presence of LDA. This mixed aldol reaction was highly stereoselective and all the new compounds wer...

Drug target identification using network analysis: Taking active components in Sini decoction as an example.

Scientific reports
Identifying the molecular targets for the beneficial effects of active small-molecule compounds simultaneously is an important and currently unmet challenge. In this study, we firstly proposed network analysis by integrating data from network pharmac...

Physicochemical property profile for brain permeability: comparative study by different approaches.

Journal of drug targeting
A comparative study of classification models of brain penetration by different approaches was carried out on a training set of 1000 chemicals and drugs, and an external test set of 100 drugs. Ten approaches were applied in this work: seven medicinal ...