computer-aided drug design CADD CADD CADD CADD FDA computer-aided drug design Virtual screening strategy for multi-target drug

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1 * computer-aided drug design CADD CADD CADD CADD 5 - QSAR 2005 FDA computer-aided drug design ZX * 1 Tel collean_zhang@ 163. com Fig. 1 Virtual screening strategy for multi-target drug 1951

2 Phaedra 21 γ peroxisome proliferator activated receptor γ PPAR-γ I angiotensin-converting enzyme ACE A hydroxymethylglutaryl coenzyme A receptor HMGR AutoDock LibDock 5 β2 H1 5 4 A α1 22 C A B QSAR Da Thomas M Ehrman PDB I II 1952

3 I β-amyloid precursor enzyme-1 BACE1 AChE / BACE1 /H3 Leurs R H BACEI Ⅱ AChE H3 2 BACE1 AChE 3 31 MTT CAM 2 2 CADD A B. L. C. D. 2 Fig. 2 Pharmacophore design strategy ether-à-go-go human ether-à-go-go related gene herg α1a C herg D CADD D2 dopamine D2 receptor DRD2 A 5- serotonin- 2A 5-HT2A B 2 α1a α1a-adrenergic receptors α1a-ar CADD Alzheimer's disease AD AD acetylcholinesterase AChE H3 β- 1953

4 / 12 Liu X Zhu F H Ma X et al. Predicting targeted polypharmacology for drug repositioning and multi-target drug discovery J. mirna - Curr Med Chem J Koutsoukas A Simms B Kirchmair J et al. From in silico target prediction to multi-target drug design current databases methods 34 and applications J. J Proteomics Ma X H Shi Z Tan C et al. In-silico approaches to multi-target drug discovery J. Pharm Res Schneider G. Virtual screening an endless staircase J. Nat Rev Drug Discov Rollinger J M Stuppner H Langer T. Virtual screening for the CADD discovery of bioactive natural products J. Prog Drug Res J J Morphy R Rankovic Z. The physicochemical challenges of designing multiple ligands J. J Med Chem Eleftheriou P Geronikaki A Hadjipavlou-Litina D et al. Fragment-based design docking synthesis biological evaluation and structure-activity relationships of 2-benzo / benzisothiazolimino-5-1 Zimmermann G R Lehar J Keith C T. Multi-target therapeutics aryliden-4-thiazolidinones as cycloxygenase / lipoxygenase inhibi- when the whole is greater than the sum of the parts J. Drug Discov Today Y ld r m M A Goh K I Cusick M E et al. Drug-target network J. Nat Biotechnol Giordano S Petrelli A. From single-to multi-target drugs in cancer therapy when aspecificity becomes an advantage J. Curr Med Chem De Clercq E. Anti-HIV drugs 25 compounds approved within 25 years after the discovery of HIV J. Int J Antimicrob Agents Xinjun L Shibing S. Study of combination methods for formula composition of Chinese herbal medicines and their components J. J Chin Integ Med M Yang J. Application of computer-aided drug design to traditional Bioorg Med Chem Lett Chinese medicine J. Int J Org Chem Dong G Sheng C Wang S et al. Selection of evodiamine as a 8. novel topoisomerase I inhibitor by structure-based virtual screening D and hit optimization of evodiamine derivatives as antitumor agents 9 Newman D J Cragg G M. Natural products as sources of new J. J Med Chem drugs over the 30 years from 1981 to 2010 J. J Nat Prod Newman D J Giddings L A. Natural products as leads to antitumor drugs J. Phytochem Rev Morphy R Rankovic Z. Designed multiple ligands. An emerging drug discovery paradigm J. J Med Chem tors J. Eur J Med Chem J Cramer R D Cruz P Stahl G et al. Virtual screening for r-groups including predicted pic50 contributions within large structural databases using topomer CoMFA J. J Chem Inf Mod Holliday J D Willett P Xiang H. Interactions between weighting scheme and similarity coefficient in similarity-based virtual screening J. Int J Chemoinform Chem Engin IJCCE Ehrman T M Barlow D J Hylands P J. In silico search for multitarget anti-inflammatories in Chinese herbs and formulas J. 27 Dong G Wang S Miao Z et al. New tricks for an old natural product discovery of highly potent evodiamine derivatives as novel antitumor agents by systemic structure-activity relationship analysis and biological evaluations J. J Med Chem Keller T H Pichota A Yin Z. A practical view of 'druggability' J. Curr Opin Chem Biol

5 29 Leurs R Bakker R A Timmerman H et al. The histamine H3 receptor from gene cloning to H3 receptor drugs J. Nat Rev Drug Disc Huang W Tang L Shi Y et al. Searching for the multi-targetdirected ligands against Alzheimer's disease discovery of quinoxaline-based hybrid compounds with AChE H3R and BACE1 inhibitory activities J. Bioorg Med Chem Wang P She G Yang Y et al. Synthesis and biological evaluation of new ligustrazine derivatives as anti-tumor agents J. Molecules D2 /5-HT2A 37. J J. Acta Neuropharm Sheng H Sun H. Synthesis biology and clinical significance of pentacyclic triterpenes a multi-target approach to prevention and treatment of metabolic and vascular diseases J. Nat Prod Rep Schrattenholz A Soskic V. What does systems biology mean for drug development J. Curr Med Chem J J Application of CADD on multi-target drug R&D in natural products QIAO Lian-sheng ZHANG Yan-ling * Research Center of Traditional Chinese Medicine-information Engineering Beijing University of Chinese Medicine Beijing China Abstract Multi-target drugs can simultaneously adjust multiple links of the disease network. Despite the higher efficacy and lower toxicity caused by single targets multi-target drugs become ideal drugs for treating complicated diseases as well the main direction of drug R & D. By virtue of their structural diversity higher multi-target activity and lower toxicity natural products become an important source for developing multi-target drugs. Computer-aided drug design CADD is a commonly used multi-target drug R&D method which mainly includes virtual screening and pharmacophore design. In this paper the authors made a systematical analysis and discussed the prospects and advantages of various methods for multi-target drug R&D with natural products. Key words multiple target computer-aided drug design natural product pharmacophore docking virtual screening fragment search traditional Chinese medicine doi /cjcmm

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