PMID- 30230238
OWN - NLM
STAT- MEDLINE
DCOM- 20200505
LR  - 20200505
IS  - 1747-0285 (Electronic)
IS  - 1747-0277 (Linking)
VI  - 93
IP  - 6
DP  - 2019 Jun
TI  - Design of multi-drug combinations for poly-pharmacological effects using 
      composition-activity relationship modeling and multi-objective optimization 
      approach: Application in traditional Chinese medicine.
PG  - 1073-1082
LID - 10.1111/cbdd.13396 [doi]
AB  - In recent years, multi-component therapies are increasingly utilized to treat 
      complex diseases such as cancer, diabetes, and other chronic complex diseases. 
      Here, we proposed the protocol for rational design of drug combination with 
      poly-pharmacological effects by integration of design of experiments (DOE), 
      computational modeling, and multiple-objective optimization algorithm. Here, we 
      introduce a common workflow for modeling quantitative relationship of chemical 
      composition and multiple activities of drug combinations. As an example, 
      anti-oxidation, neuroprotective, and anti-platelet activities of three different 
      salvia polyphenols were measured, which were mathematically represented by 
      multivariant regression models to evaluate the effect of combination. In 
      validation, the optimized combination which obtained by weighed-sum method showed 
      good activities in all three models. Our results demonstrate that the 
      multiple-objective optimization strategy is suitable to optimize the ratio of the 
      compounds so to induce the best therapeutic action.
CI  - (c) 2018 John Wiley & Sons A/S.
FAU - Fan, Bo
AU  - Fan B
AD  - Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, 
      Zhejiang University, Hangzhou, China.
FAU - Li, Yunfei
AU  - Li Y
AD  - State Key Laboratory of Core Technology in Innovative Chinese Medicine, Tasly 
      Academy, Tasly Holding Group Co., Ltd., Tianjin, China.
FAU - Bi, Yong
AU  - Bi Y
AD  - Department of Neurology, Shanghai Fourth People's Hospital, Shanghai, China.
FAU - Tong, Ling
AU  - Tong L
AD  - State Key Laboratory of Core Technology in Innovative Chinese Medicine, Tasly 
      Academy, Tasly Holding Group Co., Ltd., Tianjin, China.
FAU - Li, Dongxiang
AU  - Li D
AD  - State Key Laboratory of Core Technology in Innovative Chinese Medicine, Tasly 
      Academy, Tasly Holding Group Co., Ltd., Tianjin, China.
FAU - Wang, Yi
AU  - Wang Y
AUID- ORCID: 0000-0002-3676-9183
AD  - Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, 
      Zhejiang University, Hangzhou, China.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20181010
PL  - England
TA  - Chem Biol Drug Des
JT  - Chemical biology & drug design
JID - 101262549
RN  - 0 (Antioxidants)
RN  - 0 (Drug Combinations)
SB  - IM
MH  - Algorithms
MH  - Animals
MH  - Antioxidants/pharmacology
MH  - Cell Line
MH  - *Drug Combinations
MH  - Humans
MH  - *Medicine, Chinese Traditional
MH  - Neuroprotection
MH  - Platelet Aggregation/drug effects
MH  - Quantitative Structure-Activity Relationship
MH  - Rabbits
MH  - Reproducibility of Results
OTO - NOTNLM
OT  - multi-objective optimization
OT  - poly-pharmacological modeling
OT  - salvia polyphenols
OT  - simplex lattice design
EDAT- 2018/09/20 06:00
MHDA- 2020/05/06 06:00
CRDT- 2018/09/20 06:00
PHST- 2018/05/01 00:00 [received]
PHST- 2018/07/26 00:00 [revised]
PHST- 2018/08/26 00:00 [accepted]
PHST- 2018/09/20 06:00 [pubmed]
PHST- 2020/05/06 06:00 [medline]
PHST- 2018/09/20 06:00 [entrez]
AID - 10.1111/cbdd.13396 [doi]
PST - ppublish
SO  - Chem Biol Drug Des. 2019 Jun;93(6):1073-1082. doi: 10.1111/cbdd.13396. Epub 2018 
      Oct 10.