Abdullah A, Biswas P, Sahabuddin M et al (2023) Molecular dynamics simulation and pharmacoinformatic integrated analysis of bioactive phytochemicals from Azadirachta indica (Neem) to treat diabetes mellitus. J Chem 2023:1–19. https://doi.org/10.1155/2023/4170703

Article  CAS  Google Scholar 

Afroz M, Bhuia MS, Rahman MA et al (2024) Anti-diarrheal effect of piperine possibly through the interaction with inflammation inducing enzymes: in vivo and in silico studies. Eur J Pharmacol 965:176289. https://doi.org/10.1016/j.ejphar.2023.176289

Article  CAS  PubMed  Google Scholar 

Ahammad F, Alam R, Mahmud R et al (2021) Pharmacoinformatics and molecular dynamics simulation-based phytochemical screening of neem plant (Azadiracthaindica) against human cancer by targeting MCM7 protein. Brief Bioinformat 22(5):bbab098. https://doi.org/10.1093/bib/bbab098

Article  CAS  Google Scholar 

Ballester PJ, Mitchell JB (2010) A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking. Bioinformatics Oxford, England, 26(9):1169–1175. https://doi.org/10.1093/bioinformatics/btq112

Benington JH, Kodali SK, Heller HC (1995) Stimulation of A1 adenosine receptors mimics the electroencephalographic effects of sleep deprivation. Brain Res 692(1–2):79–85. https://doi.org/10.1016/0006-8993(95)00590-m

Bhuia MS, Kamli H, Islam T et al (2023a) Antiemetic activity of trans-ferulic acid possibly through muscarinic receptors interaction pathway: in vivo and in silico study. Results Chem 6:101014

Article  CAS  Google Scholar 

Bhuia MS, Islam T, Rokonuzzman M et al (2023) Modulatory effects of phytol on the antiemetic property of domperidone, possibly through the D2 receptor interaction pathway: in vivo and in silico studies. 3 Biotech 13(4):116. https://doi.org/10.1007/s13205-023-03520-3

Article  PubMed  PubMed Central  Google Scholar 

Chowdhury R, Bhuia MS, Rakib AI et al (2023) Assessment of quercetin antiemetic properties: in vivo and in silico investigations on receptor binding affinity and synergistic effects. Plants (basel, Switzerland) 12(24):4189. https://doi.org/10.3390/plants12244189

Article  CAS  PubMed  Google Scholar 

Chowdhury R, Bhuia MS, Rakib AI et al (2024a) Gigantol, a promising natural drug for inflammation: a literature review and computational based study. Nat Prod Res. https://doi.org/10.1080/14786419.2024.2340042

Article  PubMed  Google Scholar 

Chowdhury R, Bhuia MS, Al Hasan MS et al (2024b) Anticonvulsant effect of (±) citronellal possibly through the GABAergic and voltage-gated sodium channel receptor interaction pathways: In vivo and in silico studies. Neurochem Int 175:105704. https://doi.org/10.1016/j.neuint.2024.105704

Article  CAS  PubMed  Google Scholar 

Cui Y, Niu K, Huang C et al (2015) Relationship between daily isoflavone intake and sleep in Japanese adults: a cross-sectional study. Nutri J 14:127. https://doi.org/10.1186/s12937-015-0117-x

Article  CAS  Google Scholar 

De la Peña JB, Lee HL, Yoon SY, Kim GH, Lee YS, Cheong JH (2013) The involvement of magnoflorine in the sedative and anxiolytic effects of Sinomeni Caulis et Rhizoma in mice. J Nat Med 67(4):814–821. https://doi.org/10.1007/s11418-013-0754-3

Article  CAS  PubMed  Google Scholar 

De Vivo M, Masetti M, Bottegoni G, Cavalli A (2016) Role of molecular dynamics and related methods in drug discovery. J Med Chem 59(9):4035–4061. https://doi.org/10.1021/acs.jmedchem.5b01684

Article  CAS  PubMed  Google Scholar 

Dorato MA, Buckley LA (2007) Toxicology testing in drug discovery and development. Curr Protoc Toxicol Chapter 19(Unit19):1. https://doi.org/10.1002/0471141755.tx1901s31

Article  Google Scholar 

Essig CF (1964) Addiction to nonbarbiturate sedative and tranquilizing drugs. Clin Pharmacol Ther 5:334–343. https://doi.org/10.1002/cpt196453334

Article  CAS  PubMed  Google Scholar 

Fatriansyah JF, Rizqillah RK, Yandi MY, Fadilah Sahlan M (2022) Molecular docking and dynamics studies on propolis sulabiroin-A as a potential inhibitor of SARS-CoV-2. J King Saud Univ Sci 34(1):101707. https://doi.org/10.1016/j.jksus.2021.101707

Article  PubMed  Google Scholar 

Gottesmann C (2002) GABA mechanisms and sleep. Neuroscience 111(2):231–239. https://doi.org/10.1016/s0306-4522(02)00034-9

Article  CAS  PubMed  Google Scholar 

Hachul H, Brandão LC, D’Almeida V, Bittencourt LR, Baracat EC, Tufik S (2011) Isoflavones decrease insomnia in postmenopause. Menopause (New York, N.Y.) 18(2):178–184. https://doi.org/10.1097/gme.0b013e3181ecf9b9

Article  PubMed  Google Scholar 

Hasan R, Alshammari A, Albekairi NA et al (2024) Antiemetic activity of abietic acid possibly through the 5HT3 and muscarinic receptors interaction pathways. Sci Rep 14(1):6642. https://doi.org/10.1038/s41598-024-57173-0

Article  CAS  PubMed  PubMed Central  Google Scholar 

Hernández-Reyes A, Guzmán-Albores JM, De León-Rodríguez A, Ruíz-Valdiviezo VM, Rodríguez-Ortiz LR, Barba-de la Rosa AP (2024) Toxicological and sedative effects of Chipilin (Crotalaria longirostrata) leaf extracts obtained by maceration and supercritical fluid extraction. ACS Omega 9(17):18862–18871. https://doi.org/10.1021/acsomega.3c08290

Article  CAS  PubMed  PubMed Central  Google Scholar 

Islam MT, Ali ES, Uddin SJ et al (2018) Phytol: a review of biomedical activities. Food Chem Toxicol 121:82–94. https://doi.org/10.1016/j.fct.2018.08.032

Article  CAS  PubMed  Google Scholar 

Islam MT, Chowdhury R, Al Hasan MS et al (2024) Possible hemoglobin enhancing effect of phytol in methotrexate-induced folate deficient Swiss albino mice: In vivo and in silico studies. Pharm Sci Adv 2:100043. https://doi.org/10.1016/j.pscia.2024.100043

Article  Google Scholar 

Kastritis PL, Bonvin AM (2012) On the binding affinity of macromolecular interactions: daring to ask why proteins interact. J Royal Soc Interface 10(79):20120835. https://doi.org/10.1098/rsif.2012.0835

Katsila T, Spyroulias GA, Patrinos GP, Matsoukas MT (2016) Computational approaches in target identification and drug discovery. Comput Str Biotechnol J 14:177–184. https://doi.org/10.1016/j.csbj.2016.04.004

Article  CAS  Google Scholar 

Katzung BG, Masters SB, Trevor AJ, editors (2004) Basic & Clinical Pharmacology. 6th edn. Prentice-Hall International, California, p 323

Kazmi Z, Zeeshan S, Khan A, Malik S, Shehzad A, Seo EK, Khan S (2020) Anti-epileptic activity of daidzin in PTZ-induced mice model by targeting oxidative stress and BDNF/VEGF signaling. Neurotoxicology 79:150–163. https://doi.org/10.1016/j.neuro.2020.05.005

Article  CAS  PubMed  Google Scholar 

Kim DH, Jung HA, Park S et al (2010) The effects of daidzin and its aglycon, daidzein, on the scopolamine-induced memory impairment in male mice. Arch Pharmacal Res 33(10):1685–1690. https://doi.org/10.1007/s12272-010-1019-2

Article  CAS  Google Scholar 

Kim SH, Heo JH, Kim YS, Kang SS, Choi JS, Lee SM (2009) Protective effect of daidzin against D-galactosamine and lipopolysaccharide-induced hepatic failure in mice. Phytother Res 23(5):701–706. https://doi.org/10.1002/ptr.2710

Article  CAS  PubMed  Google Scholar 

Liu W, Deng Y, Liu Y, Gong W, Deng W (2013) Stem cell models for drug discovery and toxicology studies. J Biochem Mol Toxicol 27(1):17–27. https://doi.org/10.1002/jbt.21470

Article  CAS  PubMed  Google Scholar 

Martínez L (2015) Automatic identification of mobile and rigid substructures in molecular dynamics simulations and fractional structural fluctuation analysis. PLoS ONE 10(3):e0119264. https://doi.org/10.1371/journal.pone.0119264

Article  CAS  PubMed  PubMed Central  Google Scholar 

Mihic SJ, Harris RA (1997) GABA and the GABAA receptor. Alcohol Health Res World 21(2):127–131. https://pubmed.ncbi.nlm.nih.gov/15704348/

Morrissette RN, Heller HC (1998) Effects of temperature on sleep in the developing rat. Am J Physiol-Regulat Integr Comparat Physiol 274(4):R1087–R1093

Mula M (2016) Using anxiolytics in epilepsy: neurobiological, neuropharmacological and clinical aspects. Epilep Disorders 18(3):217–227

Article  Google Scholar 

Nilsson J, Sterner O (2011) Modulation of GABAA receptors by natural products and the development of novel synthetic ligands for the benzodiazepine binding site. Curr Drug Targets 12(11):1674–1688

Article  CAS  PubMed  Google Scholar 

Olayiwola G, Ukponmwan O, Olawode D (2013) Sedative and anxiolytic effects of the extracts of the leaves of Stachytarpheta cayennensis in mice. Afric J Trad Complement Alternat Med 10(6):568–579. https://doi.org/10.4314/ajtcam.v10i6.32