INTERNATIONAL JOURNAL OF RESEARCH AND SCIENTIFIC INNOVATION (IJRSI)
ISSN No. 2321-2705 | DOI: 10.51244/IJRSI |Volume XII Issue IX September 2025
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In Silico Safety Evaluation of Local Spices Tea Used Against Human
Metapneumovirus (HMPV)
Idumu, E., Johnson, J.T*
Department of Biochemistry, Federal University Otuoke, Bayelsa State, Nigeria
DOI: https://doi.org/10.51244/IJRSI.2025.120800245
Received: 26 Aug 2025; Accepted: 01 Sep 2025; Published: 02 October 2025
ABSTRACT
Human Metapneumovirus (HMPV) is an enveloped, single-stranded negative-sense RNA virus that primarily
affects the respiratory tract, and has beenrecognized as a significant cause of respiratory infections, particularly
in young children, the elderly and immunocompromised individuals. Despite its global burden, there are
currently no approved vaccines or specific antiviral agents available for the treatment of HMPV, highlighting
an urgent need for the development of novel therapeutics. Treatment remains supportive, and prevention and it
is limited to infection control practices such as the use of local spices. This work aimed to evaluate the safety
of spices tea formulated from six (6) local spicestraditionally used in management of human metapneumoviral
infection by utilizing in silico tools approach to predict the pharmacokinetics, toxicity, and ADMET
(absorption, distribution, metabolism, excretion, and toxicity) properties of the promising compounds. Eleven
phytochemicals (lead compounds) were screened for drug-likeness, physicochemical properties, and
pharmacokinetics using computational models. ADMET profiling revealed good oral bioavailability and
minimal cytochrome enzyme inhibition for most compounds. Toxicity screening revealed that while some hit
compounds were mildly toxic, all of the lead compounds were non-mutagenic and non-cytotoxic. However,
prediction of neurotoxicity, cardiotoxicity, and immunotoxicity for squalene and stigmasterol (with
probabilities > 0.85) at high dosage and this raises caution for dose selection and necessitates further in vivo
toxicological evaluation.
Keywords: In silico, Metapneumovirus, Piper guineense, Tetrapleuratetraptera, Xylopiaaethiopica, Allium
sativum, Ocimumgratissimum and Zingiberofficinal
BACKGROUND OF STUDY
Human Metapneumovirus (HMPV), a member of the Paramyxoviridae family, is an enveloped, single-
stranded negative-sense RNA virus that primarily affects the respiratory tract. It has been recognized as a
significant cause of respiratory infections, particularly in young children, the elderly and immunocompromised
individuals (Hoogen et al., 2001) with no approved vaccines or targeted antiviral therapies currently available.
Phylogenetic studies revealed that HMPV is closely related to Avian Metapneumovirus (AMPV), and it is now
recognized as the second most common cause of lower respiratory tract infections (LRTIs) in infants and
young children, following Respiratory Syncytial Virus (RSV) (Boivin et al., 2002; Williams et al., 2004).The
HMPV has a global distribution and exhibits seasonal peaks similar to other respiratory viruses, typically
circulating during the late winter to early spring in temperate climates (Falsey et al., 2003). Serological studies
have shown that nearly all children are infected with HMPV by the age of five, and reinfections are common
throughout life (van den Hoogen et al., 2003).HMPV infection can cause a range of symptoms from mild
upper respiratory tract illness (e.g., cough, rhinorrhea) to more severe LRTIs such as bronchiolitis and
pneumonia. It can exacerbate underlying conditions such as asthma and chronic obstructive pulmonary disease
(COPD), and is particularly severe in infants, the elderly and immunocompromised patients (Walsh et al.,
2008). In immunocompromised individuals, including transplant recipients and cancer patients, HMPV can
lead to severe complications and increased mortality (Kamboj et al., 2008).
Natural products, particularly those derived from medicinal plants and spices, have historically served as
valuable resources for drug discovery and development. Spices commonly used in traditional African
INTERNATIONAL JOURNAL OF RESEARCH AND SCIENTIFIC INNOVATION (IJRSI)
ISSN No. 2321-2705 | DOI: 10.51244/IJRSI |Volume XII Issue IX September 2025
Page 2788
medicine, such as Piper guineense (West African black pepper) or “Uziza” in Nigeria, is widely used as a
medicinal spice across West Africa. It is rich in bioactive compounds such as piperine and essential oils,
including beta-caryophyllene and linalool, which exhibit antioxidant, antimicrobial, and anti-inflammatory
properties. Studies have shown its efficacy in treating respiratory infections, and as a stimulant for immune
modulation. Additionally, it has shown potential antiviral activity, making it a candidate for studies against
HMPV (Adedokun and Onakoya, 2021), Tetrapleura tetraptera often referred to as “Aidan fruit” or prekese,
is a medicinal plant commonly used in traditional African medicine. Its pods are used for soup preparation and
as a remedy for various ailments. Bioactive compounds such as flavonoids, tannins, and saponins present
in Tetrapleura tetraptera have been reported to have antioxidant, antimicrobial, and anti-inflammatory effects.
It has also been traditionally used for respiratory diseases and immune support, making it a promising spice for
antiviral applications (Akinjogunla et al., 2014). Xylopiaa ethiopica commonly called Ethiopian pepper or
“Uda” in Igbo language in Nigeria, is an aromatic spice used in food seasoning and traditional medicine. It
contains bioactive phytochemicals such as alkaloids, terpenoids, and polyphenols, which are known for their
antimicrobial, antioxidant, and anti-inflammatory properties. Research has also linked some of its active
compounds with antiviral effects, demonstrating potential against respiratory pathogens (Kouassi et al., 2020),
Allium sativum (garlic) is a globally recognized spice with potent medicinal properties. Its bioactive
compounds, such as allicin, ajoene, and diallyl disulfide, are known for their antimicrobial, antiviral, and
antioxidant activities. Garlic is widely used to boost immune function and fight infections, including
respiratory diseases. Allicin, in particular, has been studied extensively for its potential to inhibit viral
replication by interfering with viral entry and protein synthesis (Bayan et al., 2014). Ocimum gratissimum
(Scent leaf) is an aromatic herb famous for its culinary and medicinal applications. Rich in essential oils like
eugenol and thymol, it has demonstrated antimicrobial, antifungal, and anti-inflammatory properties.
Traditional use includes treating respiratory infections, fevers, and digestive disorders. The spice is also known
for boosting immunity and has been suggested for antiviral research due to its bioactive compounds (Prabhu et
al., 2009).Zingiber officinale (ginger) is renowned for its culinary and medicinal uses globally. Bioactive
compounds such as gingerol, shogaol, and paradol are responsible for its antioxidant, anti-inflammatory, and
antimicrobial properties. It is extensively used for managing respiratory illnesses, nausea, and inflammation. It
has shown promising antiviral activity against enveloped viruses, which makes it a candidate for further
evaluation against HMPV (Mashhadi et al., 2013). The advent of In silico computational methods, such as
molecular docking and pharmacokinetic predictions, toxicity profiling, allow for the efficient screening of
large compound libraries, providing insights into their binding affinities and potential mechanisms of action
while reducing time and costs (Lionta et al., 2014). By leveraging these tools, the bioactive constituents of
traditional spices can be evaluated for their therapeutic potential and safetyagainst viral targets, including those
of HMPV.
Despite its global burden, there are currently no approved vaccines or specific antiviral agents available for the
treatment of HMPV, highlighting an urgent need for the development of novel therapeutics. Treatment remains
supportive, and prevention is limited to infection control practices such as the use of local spices. The lack of
effective therapeutics prompts the use of local spices and therefore highlights the urgent need for drug
discovery efforts targeting HMPV as well as the comprehensive safety evaluation of such natural products
arising from these spices. This underscores the need for safety evaluation of some traditional spices used in the
management of HMPV.
This work was aimed at evaluating the safety ofspices used in management of HMPV by utilizing in silico
computational methods to predict the pharmacokinetics, toxicity, and ADMET (absorption, distribution,
metabolism, excretion, and toxicity) properties of the promising compounds.
MATERIALS AND METHODS
Sample collection and preparation
Piper guineense, Tetrapleura tetraptera, Xylopiaa ethiopica, Allium sativum, Ocimum gratissimum
and Zingiber officinale were purchased from Swali market, Yenagoa, Bayelsa State, Nigeria. The six (6) spices
were formulated into tea using the method of Johnson et al., 2020
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Assessment of physicochemical and pharmacokinetics characteristics of the bioactive compounds
Extracts of each of the spices were separately investigated for metabolites (Piperine, chavicine, flavonoids,
alkaloids, tannins, saponins, terpenoids, essential oils phenolic compounds, steroids, triterpenoids, Xylopic
acid, kaurenoic acid, phenolics, Allicin, ajoene, alliin, diallyl sulfide, diallyl disulfide, s-allyl cysteine,
flavonoids, saponinsEugenol, thymol, Gingerol, shogaol, paradol, zingerone) according to the established
procedure reported by Oladimeji and Usifoh (2015).
Prediction of ADMET properties of the ligands (pharmacokinetics)
This was done using the online programme ADMET lab 3.0 and SWISSADME (Asanga et al., 2024a); the
absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of the ligands employed in
this study were predicted. The different ADMET properties of the ligands and the reference drugs were
predicted using the different canonical strings or Simplified Molecular-Input Line-Entry System (SMILES)
strings of the different ligands retrieved from the PubChem web platform (https://www.ncbi.
Nlm.nih.gov/pccompound) in their 3D conformation. All the relevant parameters, including Lipinski’s rule of
five and the Ghose parameters were recorded. Using the SWISS target prediction tool, the target of the
different ligands were determined (Daina et al., 2019).
Toxicological Assessment of Lead Compounds
Results:
Table 1 shows the result of physiochemical analysis of the formulated tea. The following eleven (11)
compounds were detected:
1. Tyramine or 4-Hydroxyphenethylamine (C₁₀H₁₄O) – (CID 6989)
A naturally occurring monoamine compound derived from tyrosine. Likely tyramine; small, mildly lipophilic
with one H-bond donor/acceptor; potentially CNS-active.Fraction CsP
3
is 0.40 which makes it a moderate 3D
character and TPSA favours membrane permeability
2. Dextroamphetamine (C₁₂H₁₇NO₂) – (CID 17516)
A psychostimulant used in ADHD and narcolepsy. MW: 207.27, 4 rotatable bonds, typical for CNS stimulants.
One donor, two acceptors maintains balance for bioactivity. TPSA which is 38.33 suggests good oral and
blood-brain barrier (BBB) permeability. This compound acts as a central nervous system stimulant affecting
dopamine and norepinephrine pathways.
3. Glucaric acid (or Saccharic acid) (C₆H₈O₄)- (CID 119838)
An oxidation product of glucose, involved in detoxification. The compound M/W is 144.13g/mol, fully polar
(TPSA: 66.76), no rotatable bonds.High number of H-bond acceptors (4) and donors (2), used in detoxification
and likely poor oral absorption but strong systemic reactivity.
4. Mannitol (C₇H₁₄O₆) – (CID 345716)
A sugar alcohol used as a diuretic and sweetener. It has 194.18g/mol of MW, 2 rotatable bonds, 4 donors, 6
acceptors. TPSA is 99.38 which makes it have highpolarity and low membrane permeability, a sugar alcohol
used as an osmotic diuretic and in kidney function tests very high fraction CsP
3
(1.00), signifying full
saturation.
5. β-Caryophyllene (C₁₅H₂₄) – (CID 519764)
A sesquiterpene found in essential oils like clove and cannabis. 204.35of MW, non-polar (TPSA: 0.00), no
hydrogen bonding potential. A bicyclic sesquiterpene known for cannabinoid receptor (CB2) agonism, good
candidate for anti-inflammatory or neuroprotective roles.
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6. Vanillin acetate or ethyl vanillin derivative (C₁₁H₁₄O₃) –(CID 586455)
A synthetic flavoring compound or metabolite of vanillin. MW is 194.23, 4 rotatable bonds, 3 acceptors, 1
donor, moderate TPSA (46.53) and molar refractivity good oral bioavailability expected, derivatives of vanillin
show antioxidant and antimicrobial activity
7. Germacrene D or Humulene (C₁₅H₂₄) – (CID 5281517)
Molecular weight 204.35, high flexibility (7 rotatable bonds), no H-bonding groups, purely hydrocarbon,
TPSA: 0, this makes it highly lipophilic; found in essential oils with insecticidal and anti-inflammatory
activity.
8. Squalene (C₃₀H₅₀) – (CID 638072)
A triterpene and precursor in cholesterol biosynthesis. It has a MW of 410.72, highly hydrophobic, 15 rotatable
bonds, precursor in sterol biosynthesis; antioxidant in dermatological and cancer applications, high molar
refractivity suggests significant van der Waals interaction potential.
9. Cholesterol (C₂₉H₄₈O) – (CID 5280794)
A vital sterol in cell membranes and precursor to steroid hormones. It has a MW of 412.69, single donor and
acceptor, highly lipophilic, structural component of membranes, precursor to steroids, fraction CsP
3
(0.86) is
well-balanced 3D structure for receptor interactions.
10. Humulene (C₁₅H₂₄) – (CID 5281519)
An isomer of β-caryophyllene, used in antimicrobial, anti-inflammatory research, physicochemical properties
identical to β-caryophyllene.
11. Acylovir (C₁₇H₂₀N₆) – (CID 5395771)
An antiviral drug used to treat herpes simplex infections. MW: 308.38, moderate lipophilicity, four acceptors,
no donors, TPSA: 60.89 acceptable for oral drugs.Antiviral against herpes simplex; mimics nucleosides to
inhibit viral DNA polymerase.
Table 1: Physiochemical properties of compounds identified in the tea spices
S/
n
Compound
(PUBCHMCID)
Formula
M/W(g/
mol)
Fraction
CsP
3
N of rotational
bond
No of H bond
acceptor
No of H
bond donor
Molar
reactivity
TPSA(A
2
)
1
6989
C
10
H
14
O
150.22
0.40
1
1
1
48.01
20.23
2
17516
C
12
H
17
NO
2
207.27
0.42
4
2
1
60.68
38.33
3
119838
C
6
H
8
O
4
144.13
0.50
0
4
2
32.39
66.76
4
345716
C
7
H
14
O
6
194.18
1.00
2
6
4
40.47
99.38
5
519764
C
15
H
24
204.35
0.60
4
0
0
70.68
0.00
6
586455
C
11
H
14
O
3
194.23
0.36
4
3
1
54.54
46.53
7
5281517
C
15
H
24
204.35
0.47
7
0
0
72.32
0.00
8
638072
C
30
H
5
0
410.72
0.60
15
0
0
143.48
0.00
9
5280794
C
29
H
48
O
412.69
0.86
5
1
1
132.75
20.23
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10
5281519
C
15
H
24
204.35
0.60
0
0
0
70.68
0.00
11
5395771
C
17
H
20
N
6
308.38
0.29
4
4
0
91.25
60.89
Table 2 shows the result ofin silicopharmacokinetics analysis
From the result, compounds 1, 2, 6, and 11 show the most promising oral bioavailability and CNS activity,
though potential CYP enzyme inhibitionmust be carefully considered to avoid drug interactions. Compounds
7–10, although less permeable and with low GI absorption, may be optimized for non-oral routes or used in
topical or inhalational formulations. These findings offer a strong foundation for selecting lead compounds in
the development of therapeutics against human metapneumovirus.
Table 2: in silicopharmacokineticsanalysis
S/N
Compound
GIAbsorption
BBB
Permeant
PrGPSubstrate
CyP
2
D
6
Inhibit
CYP1
A2
Inhibitor
CyP
2C
I
9
inhibitor
CyP
2
C
9
CyP
3
A
4
inhibitor
Skin
permeability
(109kp)cm/9
1.
High
YES
NO
NO
YES
NO
NO
NO
-4.87
2.
High
YES
NO
NO
YES
NO
NO
No
-5.36
3.
High
NO
NO
NO
NO
NO
NO
NO
-7.44
4.
Low
NO
YES
NO
NO
NO
NO
NO
-9.79
5.
Low
NO
NO
NO
NO
YES
NO
NO
-3.71
6.
High
YES
NO
NO
YES
NO
NO
NO
-6.46
7.
Low
NO
NO
NO
YES
NO
YES
NO
-3.27
8.
Low
NO
NO
NO
YES
NO
YES
NO
-3.27
9.
Low
NO
NO
NO
NO
NO
YES
NO
-2.74
10.
Low
NO
NO
NO
NO
NO
YES
NO
-3.45
11.
High
YES
NO
NO
YES
YES
YES
NO
-3.72
Toxicity profile of lead compounds
Table 3 presents in silico predictions of toxicity and systemic safety profiles for two test compounds. Both
compounds are predicted not to cross the BBB, reducing the risk of unintended central nervous system (CNS)
side effects, theyshowpositive hepatotoxicity predictions (0.69 probability), indicatingamoderate risk of liver
toxicity. While some hit compounds were mildly toxic, all of the lead compounds were non-mutagenic and
non-cytotoxic. However, further vivo safety assessment/prediction of neurotoxicity, cardiotoxicity, and
immunotoxicity for squalene and stigmasterol is advised
Table 3: Toxicity profile of lead compounds as Predicted by Protox III
S/
n
Compou
nd
BB
B
HC
P
Neurot
ox
Neph
ro
Respon
se
Cardi
o
Immu
no
Mutagenic
ity
Cytotoxic
ity
Cl
i
1190mg/kg
predodidoseL
D50
1
-
+
(0.6
9)
+
(0.87)
-
+(0.98)
-
+(0.96)
-
-
-
1190
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2
-
+
(0.6
9)
+ (0.87)
-
+
-
+
-
-
-
1190
DISCUSSION
Eleven lead compounds were identified in this study. The physicochemical assessment involved evaluating
parameters essential for oral bioavailability and drug-likeness, including molecular weight (MW), topological
polar surface area (TPSA), number of hydrogen bond acceptors and donors, fraction of Sp
3
carbons (CsP
3
),
number of rotatable bonds, and molar refractivity. These characteristics determine how a compound behaves in
biological environments, impacting absorption, solubility, metabolic stability, and membrane permeability
(Lipinski et al., 2001; Veber et al., 2002).Compounds such as β-caryophyllene, humulene, and squalene
demonstrated high lipophilicity (log P > 4.5), low TPSA (0.00 Ų), and zero hydrogen bonding capabilities,
suggesting their enhanced ability to traverse lipid membranes and potentially interfere with viral envelope
integrity. Squalene showed the highest molar refractivity (143.48) and flexibility (15 rotatable bonds),
supporting its interaction with hydrophobic viral protein pockets. In contrast, hydrophilic molecules like
mannitol and glucaric acid had elevated TPSA values (up to 99.38 Ų) and multiple hydrogen bond
donors/acceptors, suggesting limited membrane permeability but potential roles in metabolic or
immunomodulatory pathways.
Most drug-like compounds fall within 100–500 g/mol of molecular weight (Lipinski’s Rule of Five). All listed
compounds fall within this range, except compound 8 and compound 9, which are larger (potentially lower
oral bioavailability).Fraction of CsP
3
indicates saturation level and 3D complexity. Higher CsP
3
often correlates
with better solubility and metabolic stability. Compounds like compound 4 (1.00) and compound 9 (0.86) are
highly saturated and likely more metabolically stable. Rotatable Bonds affects molecular flexibility. More than
10 may reduce bioavailability due to entropy loss on binding. Compound 8 has 15 rotatable bonds possibly
poor oral bioavailability. Hydrogen Bond Acceptors (HBA) and Donors (HBD); Excessive HBA (>10) or
HBD (>5) can limit membrane permeability. Compound 4 with 6 HBAs and 4 HBDs may have low
permeability without carrier mediation. Molar Reactivity (MR) relates to electronic polarizability; compounds
with higher MR (e.g., compound 8 and compound 9) may have increased binding interactions but possibly
reduced solubility, high MR values (>100) as in #8 and #9 suggest strong van der Waals interactions.
Topological Polar Surface Area (TPSA);TPSA less than 140 Ų is considered favorable for oral absorption;
under 90 Ų for blood-brain barrier penetration. Compound 4 (TPSA = 99.38) may have poor CNS penetration.
Compounds 5, 7, 8, and 10 (TPSA = 0) may be highly lipophilic and membrane permeable. Drug-likeness
analysis confirmed that all compounds satisfied Veber’s criteria (TPSA < 140 Ų, rotatable bonds < 10) and
most passed Lipinski’s Rule of Five, except for some minor violations in highly lipophilic molecules like
cholesterol and squalene. All eleven compounds scored positively for drug-likeness and presented
bioavailability scores of 0.55 or higher, with glucaric acid achieving a superior score of 0.85, indicating strong
oral potential.Lipophilic compounds like squalene and stigmasterol showed limited water solubility but
retained sufficient predicted GI absorption. Glucaric acid and mannitol, while highly soluble, may require
formulation adjustments to overcome permeability limitations.
Toxicity screening revealed that most compounds were non-mutagenic and non-cytotoxic. However,
neurotoxicity, cardiotoxicity, and immunotoxicity were predicted for squalene and stigmasterol (with
probabilities > 0.85). Despite these risks, both compounds shared a favorable LD50 value (1190 mg/kg),
indicating moderate acute toxicity consistent with OECD Class IV classification.Additionally, vanillin
derivatives and β-caryophyllene showed relatively benign toxicity profiles, coupled with high bioavailability
and acceptable binding affinity, underscoring their potential as safer alternatives for antiviral development.
SUMMARY AND CONCLUSION
This study employed an in silico approach to evaluate the safety of spices tea formulated from six (6) local
spices traditionally used for management of respiratory tract infections caused by human metapneumovirus
(hMPV). Eleven lead phytochemicals were screened for drug-likeness, physicochemical properties, and
pharmacokinetics using computational models. ADMET profiling revealed good oral bioavailability and
INTERNATIONAL JOURNAL OF RESEARCH AND SCIENTIFIC INNOVATION (IJRSI)
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minimal cytochrome enzyme inhibition for most compounds. Although squalene and stigmasterol exhibited
high efficacy, they also showed predicted neurotoxicity and cardiotoxicity. In contrast, β-caryophyllene and
vanillin derivatives offered a favorable balance of efficacy and safety, making them promising candidates for
further investigation. Toxicity screening revealed that while some compounds were moderately toxic, most
were non-mutagenic and non-cytotoxic. However, prediction of neurotoxicity, cardiotoxicity, and
immunotoxicity for squalene and stigmasterol (with probabilities > 0.85) at high dosage raises caution for dose
selection and necessitates further in vivo toxicological evaluation.
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