Drug Design

Publication Title: 
Journal of Chemical Information and Modeling

We report the development and implementation of a cheminformatics tool which aids in the design of compounds during exploratory chemistry and lead optimization. The Heterocyclic Regioisomer Enumeration and MDDR Search (HREMS) tool allows medicinal chemists to build greater structural diversity into their synthetic planning by enabling a systematic, automated enumeration of heterocyclic regioisomers of target structures.

Tyagarajan, Sriram
Lowden, Christopher T.
Peng, Zhengwei
Dykstra, Kevin D.
Sherer, Edward C.
Krska, Shane W.
Publication Title: 
Phytotherapy research: PTR

Nelumbo nucifera, also known as sacred lotus, has primarily been used as food throughout the Asian continent, and its medicinal values have been described in Ayurvedic and Traditional Chinese Medicine. The purpose of this study is to systematically characterize the chemical profiling and pharmacological activities of N. nucifera. Herein, we critically reviewed and analysed the phytochemical and pharmacological reports of N. nucifera.

Sharma, Bhesh Raj
Gautam, Lekh Nath S.
Adhikari, Deepak
Karki, Rajendra
Publication Title: 
Journal of Biomolecular Structure & Dynamics

The emergence of bacterial multidrug resistance is an increasing problem in treatment of infectious diseases. An important cause for the multidrug resistance of bacteria is the expression of multidrug efflux transporters. The multidrug and toxic compound extrusion (MATE) transporters are most recently recognized as unique efflux system for extrusion of antimicrobials and therapeutic drugs due to energy stored in either Na(+) or H(+) electrochemical gradient.

Kesherwani, Manish
Michael Gromiha, M.
Fukui, Kazuhiko
Velmurugan, Devadasan
Publication Title: 
International Journal of Radiation Biology

PURPOSE: Telomeres are specialized DNA-protein complexes found at the ends of eukaryotic chromosomes. In normal somatic cells these become shorter with each cell division and appear to control their replicative lifespan. However almost all tumours show activation of the enzyme telomerase, a specialised reverse transcriptase/DNA polymerase, that can add new telomeric repeats to the ends of chromosomes and this appears to be a key factor in the cell immortalization process.

Laughton, C. A.
Grindon, C.
Girard, P.
Nikjoo, H.
Publication Title: 
Aging Cell

This past decade has seen the identification of numerous conserved genes that extend lifespan in diverse species, yet the number of compounds that extend lifespan is relatively small. A class of compounds called STACs, which were identified as activators of Sir2/SIRT1 NAD+-dependent deacetylases, extend the lifespans of multiple species in a Sir2-dependent manner and can delay the onset of age-related diseases such as cancer, diabetes and neurodegeneration in model organisms.

Yang, Hongying
Baur, Joseph A.
Chen, Allen
Miller, Christine
Adams, Jeffrey K.
Kisielewski, Anne
Howitz, Konrad T.
Zipkin, Robert E.
Sinclair, David A.
Publication Title: 
Handbook of Experimental Pharmacology

Members of the sirtuin family including the founding protein Sir2 in Saccharomyces cerevisiae have been linked to lifespan extension in simple organisms. This finding prompted evaluation of the role of Sir2 orthologues in many aging-associated conditions including neurodegeneration, type II diabetes and cancer.

Mahajan, Sumit S.
Leko, Vid
Simon, Julian A.
Bedalov, Antonio
Publication Title: 
Integrative Biology: Quantitative Biosciences from Nano to Macro

Nanopreparations such as liposomes, micelles, polymeric and inorganic nanoparticles, and small molecule/nucleic acid/protein conjugates have demonstrated various advantages over "naked" therapeutic molecules. These nanopreparations can be further engineered with functional moieties to improve their performance in terms of circulation longevity, targetability, enhanced intracellular penetration, carrier-mediated enhanced visualization, and stimuli-sensitivity.

Zhu, Lin
Torchilin, Vladimir P.
Publication Title: 
Journal of the American Geriatrics Society

Can mouse genetics teach us enough about the biology of aging to guide the search for anti-aging medicines that can delay late-life illness? Recent progress gives reason for optimism, with new data showing that changes in single genes can extend average and maximal life span by 40%. Mice with these genetic variants remain healthy, active, and cognitively intact at average ages that correspond to 110-120 years of human life span.

Miller, Richard A.
Publication Title: 
Expert Opinion on Therapeutic Patents

INTRODUCTION: Reversible acetylation is a key post-translational modification of target proteins. Sirtuin deacetylases represent the homolog of the yeast silent information regulator (SIR2). Although seven sirtuins have been found in mammals, all sirtuin activators described to date act through SIRT1.

Villalba, JosÈ M.
de Cabo, Rafael
Alcain, Francisco J.
Publication Title: 
Nature Medicine
Willyard, Cassandra


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