PMID- 37921699
OWN - NLM
STAT- Publisher
LR  - 20231103
IS  - 1538-0254 (Electronic)
IS  - 0739-1102 (Linking)
DP  - 2023 Nov 3
TI  - In silico guided in vitro study of traditionally used medicinal plants reveal the 
      alleviation of post-menopausal symptoms through ERbeta binding and MAO-A inhibition.
PG  - 1-14
LID - 10.1080/07391102.2023.2276317 [doi]
AB  - The slumping level of estrogen and serotonin in menopausal women is directly 
      associated with the occurrence of menopausal symptoms where, estrogen receptor-beta 
      (ERbeta) and monoamine oxidase-A (MAO-A) are directly involved. The present 
      investigation aimed for validation of promising plants traditionally used to 
      alleviate menopausal symptoms with ERbeta mediated MAO-A inhibition potential 
      through in silico disease-target network construction using Cytoscape plugins 
      followed by molecular docking of phytomolecules through AutoDock vina. ADMET 
      parameters of identified bioactive phytomolecules were analysed through swissADME 
      and ProTox II. The efficacy of promising plant leads was further established 
      through in vitro ERbeta competitive binding, MAO-A inhibition, enzyme kinetics and 
      free radical quenching assays. In silico analysis suggested glabrene (DeltaG = 
      -9.7 Kcal/mol) as most promising against ERbeta in comparison to 17beta-estradiol (DeltaG = 
      -11.4 Kcal/mol) whereas liquiritigenin (DeltaG = -9.4 Kcal/mol) showed potential 
      binding with MAO-A in comparison to standard harmine (DeltaG = -8.8 Kcal/mol). In 
      vitro analysis of promising plants segregated Glycyrrhiza glabra (IC(50) = 
      0.052 +/- 0.007 mug/ml) as most promising, followed by Hypericum perforatum (IC(50) 
      = 0.084 +/- 0.01 mug/ml), Trifolium pratense (IC(50) = 0.514 +/- 0.01 mug/ml) and Rumex 
      nepalensis (IC(50) = 2.568 +/- 0.11 mug/ml). The enzyme kinetics of promising plant 
      leads showed reversible and competitive nature of inhibition against MAO-A. The 
      potency of plant extracts in quenching free radicals was at par with ascorbic 
      acid. The identified four potent medicinal plants with ERbeta selective, MAO-A 
      inhibitory and free radical quenching abilities could be used against menopausal 
      symptoms however, finding needs to be validated further for menopausal symptoms 
      in in vivo conditions for drug development.Communicated by Ramaswamy H. Sarma.
FAU - Rawat, Poonam
AU  - Rawat P
AD  - Pharmacognosy Division, CSIR-National Botanical Research Institute, Lucknow, 
      Uttar Pradesh, India.
AD  - Department of Biochemistry, Institute of Science, Banaras Hindu University, 
      Varanasi, Uttar Pradesh, India.
FAU - Kumar, Bhanu
AU  - Kumar B
AD  - Pharmacognosy Division, CSIR-National Botanical Research Institute, Lucknow, 
      Uttar Pradesh, India.
FAU - Misra, Ankita
AU  - Misra A
AD  - Pharmacognosy Division, CSIR-National Botanical Research Institute, Lucknow, 
      Uttar Pradesh, India.
FAU - Singh, Surya Pratap
AU  - Singh SP
AD  - Department of Biochemistry, Institute of Science, Banaras Hindu University, 
      Varanasi, Uttar Pradesh, India.
FAU - Srivastava, Sharad
AU  - Srivastava S
AD  - Pharmacognosy Division, CSIR-National Botanical Research Institute, Lucknow, 
      Uttar Pradesh, India.
LA  - eng
PT  - Journal Article
DEP - 20231103
PL  - England
TA  - J Biomol Struct Dyn
JT  - Journal of biomolecular structure & dynamics
JID - 8404176
SB  - IM
OTO - NOTNLM
OT  - Glycyrrhiza glabra
OT  - Hypericum perforatum
OT  - Menopause
OT  - estrogen receptor-beta (ERbeta) selective phytomolecules
OT  - menopausal symptoms
OT  - monoamine oxidase-A (MAO-A)
EDAT- 2023/11/03 12:46
MHDA- 2023/11/03 12:46
CRDT- 2023/11/03 11:23
PHST- 2023/11/03 12:46 [medline]
PHST- 2023/11/03 12:46 [pubmed]
PHST- 2023/11/03 11:23 [entrez]
AID - 10.1080/07391102.2023.2276317 [doi]
PST - aheadofprint
SO  - J Biomol Struct Dyn. 2023 Nov 3:1-14. doi: 10.1080/07391102.2023.2276317.