Intervention in Neuropsychiatric Disorders by Suppressing Inflammatory and Oxidative Stress Signal and Exploration of In Silico Studies for Potential Lead Compounds from Holigarna caustica (Dennst.) Oken leaves
Abstract
:1. Introduction
2. Materials and Methods
2.1. Drugs, Chemicals, and Equipment
2.2. Plant Collection, Identification, and Preparation of Methanol Extract (MEHC)
2.3. In Vivo Neuropharmacological Activity
2.3.1. Experimental Animals and Ethical Statements
2.3.2. Acute Oral Toxicity Test
2.3.3. Experimental Design (Drugs and Treatments)
2.3.4. Anxiolytic Activity
Elevated Plus Maze Test in Mice (EPM)
Hole-Board Test for Exploratory Behavior in Mice (HBT)
2.3.5. Locomotor and Exploration Activity
Open Field Test (OFT)
Hole-Cross Test (HCT)
2.3.6. Antidepressant Activity
Forced Swim Test (FST)
Tail Suspension Test (TST)
2.4. Anti-Inflammatory Activity of MEHC in Histamine-Induced Paw Edema Test in Mice
2.5. In Vitro Antioxidant Activity
2.5.1. 1,1-Diphenyl-2-picrylhydrazyl Radical (DPPH) Radical Scavenging Activity
2.5.2. H2O2 Scavenging Activity
2.5.3. Ferric Reducing Power Assay (FRPA)
2.6. Quantitative Phytochemical Analysis
2.6.1. Determination of Total Antioxidant Capacity (TAC)
2.6.2. Determination of Total Phenolic Content (TPC)
2.6.3. Determination of Total Flavonoid Content
2.6.4. Determination of Total Flavonol Content
2.6.5. Determination of Total Proanthocyanidin Content
2.7. Chemical Compounds Studied in this Article
2.8. In Silico Studies
2.8.1. Molecular Docking Analysis: Ligand Preparation
2.8.2. Molecular Docking Analysis: Enzyme/Receptor Preparation
2.8.3. Molecular Docking Analysis: Glide Standard Precision Docking
2.8.4. In Silico Study: Determination of Pharmacokinetic Parameters by SwissADME
2.8.5. In Silico Study: Toxicological Properties Prediction by AdmetSAR
2.8.6. In Silico Study: Prediction of Activity Spectra for Substances (PASS) Study by PASS Online
2.9. Statistical Analysis
3. Results and Discussion
3.1. Anxiolytic Activity
3.2. Locomotor and Exploration Activity
3.3. Antidepressant Activity
3.4. Histamine-Induced Paw Edema (Anti-Inflammatory Test)
3.5. In Vitro Antioxidant Activity
3.6. Quantitative Phytochemical Analysis
3.7. In Silico Studies
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Abbreviations
MEHC refers to methanol extract of Holigarna caustica leaves | |
p.o.: | per oral; |
i.p.: | Intraperitoneal; |
ANOVA: | Analysis of variance; |
BW: | body weight; |
SEM: | standard error of mean; |
SPSS: | statistical package for social science. |
ADME/T: | Absorption, Distribution, Metabolism, Excretion, and Toxicity; |
PASS: | Prediction of Activity Spectra for Substances. |
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Treatment (mg/kg) | Paw Volume (mm) (% Inhibition) | |||
---|---|---|---|---|
1 h | 2 h | 3 h | 4 h | |
Control | 0.454 ± 0.010 | 0.392 ± 0.012 | 0.340 ± 0.007 | 0.312 ± 0.008 |
RSD 10 | 0.350 ± 0.004 *** | 0.290 ± 0.007 *** | 0.264 ± 0.010 *** | 0.248 ± 0.012 *** |
(42.42) | (60.29) | (66.66) | (78.57) | |
MEHC 200 | 0.398 ± 0.006 *** | 0.340 ± 0.010 ** | 0.298 ± 0.006 * | 0.288 ± 0.005 |
(29.29) | (39.70) | (52.38) | (46.42) | |
MEHC 400 | 0.342 ± 0.005 *** | 0.296 ± 0.005 *** | 0.264 ± 0.010 *** | 0.250 ± 0.010 *** |
(43.43) | (51.47) | (59.52) | (64.28) |
Tested Sample | Phenolic Content (mg GAE/g Dried Extract) | Flavonoid Content (mg QE/g Dried Extract) | Flavonol Content (mg QE/g Dried Extract) | Condensed Tannins Content (mg CAE/g Dried Extract) | Total Antioxidant Capacity (mg AA/g Dried Extract) |
---|---|---|---|---|---|
MEHC | 34.76 ± 1.09 | 48.30 ± 1.62 | 38.28 ± 0.04 | 112.91 ± 0.25 | 307.60 ± 0.36 |
Compounds | Docking Score (kcal/mol) | Glide e Model (kcal/mol) | Glide Energy (kcal/mol) |
---|---|---|---|
β-D-Glucopyranoside, methyl | −3.78 | −20.33 | −18.76 |
Neophytadiene | - | - | - |
2-Pentadecanone, 6,10,14-trimethyl | +0.904 | −1.97 | −3.30 |
Hexadecanoic acid, methyl ester | +3.184 | −5.15 | −10.22 |
n-Hexadecanoic acid | +2.966 | −13.37 | −17.45 |
α-Tocospiro A | −1.086 | −19.61 | −20.37 |
β-Sitosterol acetate | −1.827 | −19.12 | −18.85 |
Vitamin E | −1.13 | −18.08 | −18.13 |
Campesterol | - | - | - |
Stigmasterol | - | - | - |
Elaidic acid | +2.847 | −12.307 | −16.48 |
Compounds | Docking Score (kcal/mol) | Glide e Model (kcal/mol) | Glide Energy (kcal/mol) |
---|---|---|---|
β-D-Glucopyranoside, methyl | - | - | - |
Neophytadiene | - | - | - |
2-Pentadecanone, 6,10,14-trimethyl | +0.009 | −19.07 | −19.22 |
Hexadecanoic acid, methyl ester | +2.082 | −14.88 | −17.09 |
n-Hexadecanoic acid | +2.077 | −14.61 | −17.99 |
α-Tocospiro A | −2.176 | −13.95 | −14.51 |
β-Sitosterol acetate | −1.908 | −16.89 | −17.01 |
Vitamin E | −1.44 | −17.46 | −16.76 |
Campesterol | −3.199 | −17.20 | −16.38 |
Stigmasterol | −1.589 | −8.98 | −8.79 |
Elaidic acid | +2.894 | −7.66 | −11.696 |
Compounds | COX-1 (PDB: 2OYE) | COX-2 (PDB: 3HS5) | ||||
---|---|---|---|---|---|---|
Docking Score (kcal/mol) | Glide e Model (kcal/mol) | Glide Energy (kcal/mol) | Docking Score (kcal/mol) | Glide e Model (kcal/mol) | Glide Energy (kcal/mol) | |
β-D-Glucopyranoside, methyl | −4.114 | −20.449 | −19.099 | −5.34 | −27.901 | −24.576 |
Neophytadiene | +1.476 | −11.109 | −13.076 | - | - | - |
2-Pentadecanone, 6,10,14-trimethyl | +1.255 | −11.866 | −12.886 | - | - | - |
Hexadecanoic acid, methyl ester | +3.12 | −9.837 | −12.248 | - | - | - |
n-Hexadecanoic acid | +3.34 | −9.918 | −12.866 | - | - | - |
α-Tocospiro A | −1.298 | −12.789 | −12.481 | - | - | - |
β-Sitosterol acetate | −3.178 | −19.020 | −18.138 | - | - | - |
Vitamin E | −1.433 | −11.413 | −10.205 | - | - | - |
Campesterol | −1.488 | −12.445 | −12.152 | - | - | - |
Stigmasterol | −2.556 | −16.728 | −15.921 | - | - | - |
Elaidic acid | +2.171 | −12.586 | −15.874 | +0.842 | −0.529 | −2.204 |
Compounds | Docking Score (kcal/mol) | Glide e Model (kcal/mol) | Glide Energy (kcal/mol) |
---|---|---|---|
β-D-Glucopyranoside, methyl | −4.814 | −32.01 | −24.61 |
Neophytadiene | +2.376 | −10.10 | −12.78 |
2-Pentadecanone, 6,10,14-trimethyl | +0.965 | −13.3 | −14.89 |
Hexadecanoic acid, methyl ester | +3.362 | −9.51 | −13.84 |
n-Hexadecanoic acid | +2.812 | −16.01 | −20.80 |
α-Tocospiro A | −2.584 | −31.58 | −28.27 |
β-Sitosterol acetate | −1.482 | −19.16 | −18.37 |
Vitamin E | −1.544 | −22.84 | −22.42 |
Campesterol | −2.968 | −21.60 | −20.87 |
Stigmasterol | −3.576 | −22.08 | −21.61 |
Elaidic acid | +1.704 | −18.825 | −22.223 |
Compound | Lipinski Rules | Lipinski’s Violations | Veber Rules | ||||
---|---|---|---|---|---|---|---|
MW | HBA | HBD | Log P | nRB | TPSA | ||
< 500 | < 10 | < 5 | ≤ 5 | ≤ 1 | ≤ 10 | ≤ 140 | |
β-D Glucopyranoside, methyl | 194.18 | 6 | 4 | −1.64 | 0 | 2 | 99.38 |
α-Tocospiro A | 462.70 | 4 | 1 | 6.37 | 1 | 13 | 63.60 |
β-Sitosterol acetate | 456.74 | 2 | 0 | 7.63 | 1 | 8 | 26.30 |
Campesterol | 400.68 | 1 | 1 | 6.90 | 1 | 5 | 20.23 |
Stigmasterol | 412.69 | 1 | 1 | 6.96 | 1 | 5 | 20.23 |
Vitamin E | 430.71 | 2 | 1 | 8.27 | 1 | 12 | 29.46 |
Parameters | Compounds | |||||
---|---|---|---|---|---|---|
β-D Glucopyranoside, Methyl | α-Tocospiro A | β-Sitosterol Acetate | Campesterol | Stigmasterol | Vitamin E | |
Ames toxicity | NAT | NAT | NAT | NAT | NAT | NAT |
Carcinogens | NC | NC | NC | NC | NC | NC |
Acute oral toxicity | III | III | III | I | I | III |
Rat Acute Toxicity | 1.1350 | 2.7917 | 2.0248 | 2.8078 | 2.6561 | 2.1598 |
Compound Name | Biological Properties Predicted by PASS Online | Pa | Pi |
---|---|---|---|
β-D Glucopyranoside, methyl | GABA aminotransferase inhibitor | 0.908 | 0.002 |
Histamine release inhibitor | 0.817 | 0.002 | |
Free radical scavenger | 0.674 | 0.004 | |
Lipid peroxidase inhibitor | 0.669 | 0.006 | |
Antioxidant | 0.667 | 0.004 | |
α-Tocospiro A | Anti-inflammatory | 0.896 | 0.004 |
peroxidase inhibitor | 0.734 | 0.009 | |
Antioxidant | 0.640 | 0.004 | |
Free radical scavenger | 0.444 | 0.014 | |
Apoptosis agonist | 0.403 | 0.072 | |
β-Sitosterol acetate | Prostaglandin-E2 9-reductase inhibitor | 0.946 | 0.003 |
Oxidoreductase inhibitor | 0.886 | 0.003 | |
Peroxidase substrate | 0.632 | 0.004 | |
Anti-inflammatory | 0.575 | 0.037 | |
TNF expression inhibitor | 0.356 | 0.072 | |
Campesterol | Wound healing agent | 0.501 | 0.011 |
Anti-parkinsonian, rigidity relieving | 0.450 | 0.012 | |
Dementia treatment | 0.745 | 0.031 | |
Nitric oxide scavenger | 0.353 | 0.004 | |
Immunomodulator | 0.341 | 0.050 | |
Stigmasterol | Oxidoreductase inhibitor | 0.933 | 0.001 |
Antitoxic | 0.755 | 0.004 | |
Anti-inflammatory | 0.541 | 0.045 | |
Lipid metabolism regulator | 0.450 | 0.068 | |
Immunostimulant | 0.360 | 0.061 | |
Vitamin E | Lipid peroxidase inhibitor | 0.978 | 0.002 |
Antioxidant | 0.967 | 0.002 | |
Acute neurologic disorders treatment | 0.935 | 0.004 | |
Reductant | 0.924 | 0.006 | |
Anti-inflammatory | 0.830 | 0.005 |
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Adnan, M.; Chy, M.N.U.; Kamal, A.T.M.M.; Chowdhury, K.A.A.; Rahman, M.A.; Reza, A.S.M.A.; Moniruzzaman, M.; Rony, S.R.; Nasrin, M.S.; Azad, M.O.K.; et al. Intervention in Neuropsychiatric Disorders by Suppressing Inflammatory and Oxidative Stress Signal and Exploration of In Silico Studies for Potential Lead Compounds from Holigarna caustica (Dennst.) Oken leaves. Biomolecules 2020, 10, 561. https://doi.org/10.3390/biom10040561
Adnan M, Chy MNU, Kamal ATMM, Chowdhury KAA, Rahman MA, Reza ASMA, Moniruzzaman M, Rony SR, Nasrin MS, Azad MOK, et al. Intervention in Neuropsychiatric Disorders by Suppressing Inflammatory and Oxidative Stress Signal and Exploration of In Silico Studies for Potential Lead Compounds from Holigarna caustica (Dennst.) Oken leaves. Biomolecules. 2020; 10(4):561. https://doi.org/10.3390/biom10040561
Chicago/Turabian StyleAdnan, Md., Md. Nazim Uddin Chy, A.T.M. Mostafa Kamal, Kazi Asfak Ahmed Chowdhury, Md. Atiar Rahman, A. S. M. Ali Reza, Md. Moniruzzaman, Satyajit Roy Rony, Mst. Samima Nasrin, Md. Obyedul Kalam Azad, and et al. 2020. "Intervention in Neuropsychiatric Disorders by Suppressing Inflammatory and Oxidative Stress Signal and Exploration of In Silico Studies for Potential Lead Compounds from Holigarna caustica (Dennst.) Oken leaves" Biomolecules 10, no. 4: 561. https://doi.org/10.3390/biom10040561