PMID- 32031890
OWN - NLM
STAT- MEDLINE
DCOM- 20211007
LR  - 20211007
IS  - 1557-8666 (Electronic)
IS  - 1066-5277 (Linking)
VI  - 27
IP  - 9
DP  - 2020 Sep
TI  - Analysis of the Physicochemical Properties of Acaricides Based on Lipinski's Rule 
      of Five.
PG  - 1397-1406
LID - 10.1089/cmb.2019.0323 [doi]
AB  - This study aimed to explore the similarity between the physical and chemical 
      properties of different acaricides, determine whether Lipinski's Rule of Five 
      (RO5) used in the design of drug molecules is suitable for screening acaricides, 
      and provide methods for selection of new acaricides. We evaluated and predicted 
      the molecular properties of >180 acaricides using Molinspiration. We calculated 
      physicochemical property parameters, such as log p, molecular weight (MW), and 
      number of hydrogen bond donors (HBDs), hydrogen bond acceptors (HBAs), and 
      rotatable bonds (Rot B). We then conducted qualitative and quantitative analyses 
      of the physicochemical properties of acaricides. The MW of all acaricides ranged 
      from 141 to 663, with an average value of 337.8. The number of HBDs ranged from 0 
      to 5, with an average value of 0.46. The number of HBAs ranged from 0 to 9, with 
      an average value of 4.07. The log p ranged from -0.79 to 8.74, with an average 
      value of 4.61. The number of Rot B ranged from 0 to 14, with an average value of 
      5.62. Except for the microbial and plant-derived acaricides, the molecular 
      properties of the remaining acaricides are in accordance with the Lipinski's RO5. 
      Therefore, the Lipinski's RO5 can provide a basis for screening new acaricide 
      drugs.
FAU - Chen, Xiaoxia
AU  - Chen X
AD  - Department of Pesticide Science, College of Plant Protection, State Cultivation 
      Base of Crop Stress Biology for Southern Mountainous Land of Southwest 
      University, Chongqing, China.
FAU - Li, Hao
AU  - Li H
AD  - Department of Pesticide Science, College of Plant Protection, State Cultivation 
      Base of Crop Stress Biology for Southern Mountainous Land of Southwest 
      University, Chongqing, China.
FAU - Tian, Lichao
AU  - Tian L
AD  - Chongqing Landscape and Gardening Research Institute, Chongqing, China.
FAU - Li, Qinwei
AU  - Li Q
AD  - Department of Pesticide Science, College of Plant Protection, State Cultivation 
      Base of Crop Stress Biology for Southern Mountainous Land of Southwest 
      University, Chongqing, China.
FAU - Luo, Jinxiang
AU  - Luo J
AD  - Department of Pesticide Science, College of Plant Protection, State Cultivation 
      Base of Crop Stress Biology for Southern Mountainous Land of Southwest 
      University, Chongqing, China.
FAU - Zhang, Yongqiang
AU  - Zhang Y
AD  - Department of Pesticide Science, College of Plant Protection, State Cultivation 
      Base of Crop Stress Biology for Southern Mountainous Land of Southwest 
      University, Chongqing, China.
AD  - National Citrus Engineering Research Center, Chongqing, China.
AD  - Chongqing Key Laboratory of Soft-Matter Material Chemistry and Function 
      Manufacturing, Southwest University, Chongqing, China.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20200207
PL  - United States
TA  - J Comput Biol
JT  - Journal of computational biology : a journal of computational molecular cell 
      biology
JID - 9433358
RN  - 0 (Acaricides)
SB  - IM
MH  - Acaricides/*chemistry/classification
MH  - *Computational Chemistry
MH  - *Drug Design
MH  - Hydrogen Bonding
MH  - Molecular Weight
OTO - NOTNLM
OT  - Lipinski's Rule of Five
OT  - Molinspiration
OT  - acaricides
OT  - molecular structure
OT  - physicochemical properties
EDAT- 2020/02/08 06:00
MHDA- 2021/10/08 06:00
CRDT- 2020/02/08 06:00
PHST- 2020/02/08 06:00 [pubmed]
PHST- 2021/10/08 06:00 [medline]
PHST- 2020/02/08 06:00 [entrez]
AID - 10.1089/cmb.2019.0323 [doi]
PST - ppublish
SO  - J Comput Biol. 2020 Sep;27(9):1397-1406. doi: 10.1089/cmb.2019.0323. Epub 2020 
      Feb 7.