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Chebulagic acid

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD010
Compound Name Chebulagic acid
Phytochemical category Polyphenolic tannin
PubChem Id 442674
IUPAC Name2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
Molecular Formula C41H30O27
Canonical SMILES Notation C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
Binomial Name Terminalia chebula
Vernacular Names Kadukkai/Karakkaya/Harad/Myrobalan
Plant Part Fruit
Family Combretaceae
Description Human enterovirus 71, Herpes simplex virus type 1, Influenza viruses, and SARS-CoV-2.
Mechanism of action It exert its inhibitory effect on neuraminidase-mediated viral release; by inhibting viral proteases.
Molecular weight 954.66 g/mol
XLOGP3 0.36
Num. H-bond acceptors 27
Num. H-bond donors 13
Rotatable bonds 5
Topological polar surface area 447.09 Ų
Bioavailability Score 0.11
Druglikeness No
Lipinski 3 violations
References Li P, Du R, Wang Y, Hou X, Wang L, Zhao X, Zhan P, Liu X, Rong L, Cui Q. Identification of chebulinic acid and chebulagic acid as novel influenza viral neuraminidase inhibitors. Frontiers in microbiology. 2020 Feb 28;11:182. Du R, Cooper L, Chen Z, Lee H, Rong L, Cui Q. Discovery of chebulagic acid and punicalagin as novel allosteric inhibitors of SARS-CoV-2 3CLpro. Antiviral research. 2021 Jun 1;190:105075.

Cordycepin

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD009
Compound Name Cordycepin
Phytochemical category Purine nucleoside
PubChem Id 6303
IUPAC Name(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
Molecular Formula C10H13N5O3
Canonical SMILES Notation C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO
Binomial Name Cordyceps militaris
Vernacular Names Keeda jadi/Keera jhar/Caterpillar fungus
Plant Part Mycelium
Family Cordycipitaceae
Description Dengue virus, HIV, Epstein?Barr virus, and SARS-CoV-2.
Mechanism of action It interrupts viral RNA replication by inhibiting reverse transcriptase, and regulates cellular signalling pathway that modulate signal transduction related to viral infection.
Molecular weight 251.24 g/mol
XLOGP3 -0.61
Num. H-bond acceptors 6
Num. H-bond donors 3
Rotatable bonds 2
Topological polar surface area 119.31 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Panya A, Songprakhon P, Panwong S, Jantakee K, Kaewkod T, Tragoolpua Y, Sawasdee N, Lee VS, Nimmanpipug P, Yenchitsomanus PT. Cordycepin Inhibits Virus Replication in Dengue Virus-Infected Vero Cells. Molecules. 2021 Jan;26(11):3118.

Carvacrol

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD008
Compound Name Carvacrol
Phytochemical category Phenolic monoterpenoid
PubChem Id 10364
IUPAC Name2-methyl-5-propan-2-ylphenol
Molecular Formula C10H14O
Canonical SMILES Notation CC1=C(C=C(C=C1)C(C)C)O
Binomial Name Cinnamonium verum
Vernacular Names Karuvapattai//Dalchini
Plant Part Tree bark
Family ?Lauraceae
Description Herpes simplex virus, Feline calicivirus, Murine norovirus, Hepatitis A virus, and SARS-CoV-2.
Mechanism of action It inhibits the proliferation process, TNF-? increasing levels, decreasing RIP3 and MLKL protein expressions through the intracellular RIP3-mediated programmed cell necrosis pathway; Also inhibits by reversing the ubiquitination decrease levels; inhbits viral replication process.
Molecular weight 150.22 g/mol
XLOGP3 3.49
Num. H-bond acceptors 1
Num. H-bond donors 1
Rotatable bonds 1
Topological polar surface area 20.23 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Wang L, Wang D, Wu X, Xu R, Li Y. Antiviral mechanism of carvacrol on HSV-2 infectivity through inhibition of RIP3-mediated programmed cell necrosis pathway and ubiquitin-proteasome system in BSC-1 cells. BMC Infectious Diseases. 2020 Dec;20(1):1-6.

Betulin

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD007
Compound Name Betulin
Phytochemical category pentacyclic triterpenoid
PubChem Id 72326
IUPAC Name(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Molecular Formula C30H50O2
Canonical SMILES Notation CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
Binomial Name Acacia modesta
Vernacular Names Phulai/Palosa
Plant Part Ariel parts of the plant
Family Mimosoideae
Description Herpes simplex virus type 1, Human immunodeficiency virus type 1, and SARS-CoV-2.
Mechanism of action It inhibits the viral replication by targetting viral proteases.
Molecular weight 442.72 g/mol
XLOGP3 8.28
Num. H-bond acceptors 2
Num. H-bond donors 2
Rotatable bonds 2
Topological polar surface area 40.46 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 1 violation
References Pavlova NI, Savinova OV, Nikolaeva SN, Boreko EI, Flekhter OB. Antiviral activity of betulin, betulinic and betulonic acids against some enveloped and non-enveloped viruses. Fitoterapia. 2003 Jul 1;74(5):489-92. Alhadrami HA, Sayed AM, Sharif AM, Azhar EI, Rateb ME. Olive-Derived Triterpenes Suppress SARS COV-2 Main Protease: A Promising Scaffold for Future Therapeutics. Molecules. 2021 Jan;26(9):2654.

Berberine

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD006
Compound Name Berberine
Phytochemical category Isoquinoline alkaloid
PubChem Id 2353
IUPAC Name16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
Molecular Formula C20H18NO4+
Canonical SMILES Notation COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
Binomial Name Tinospora cordifolia
Vernacular Names Shindilakodi/Tippa teega/Gudichi
Plant Part Leaf
Family Menispermaceae
Description Human cytomegalovirus, Influenza, Hepatitis C virus, and SARS-CoV-2.
Mechanism of action It impedes HCVcc attachment and entry/fusion steps without inactivating the free virus particles or affecting the expression of host cell entry factors and post-entry viral replication.?
Molecular weight 336.36 g/mol
XLOGP3 3.62
Num. H-bond acceptors 4
Num. H-bond donors 0
Rotatable bonds 2
Topological polar surface area 40.80 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Hung TC, Jassey A, Liu CH, Lin CJ, Lin CC, Wong SH, Wang JY, Yen MH, Lin LT. Berberine inhibits hepatitis C virus entry by targeting the viral E2 glycoprotein. Phytomedicine. 2019 Feb 1;53:62-9. Varghese FS, van Woudenbergh E, Overheul GJ, Eleveld MJ, Kurver L, van Heerbeek N, van Laarhoven A, Miesen P, den Hartog G, de Jonge MI, van Rij RP. Berberine and obatoclax inhibit SARS-CoV-2 replication in primary human nasal epithelial cells in vitro. Viruses. 2021 Feb;13(2):282.

Baicalein

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD005
Compound Name Baicalein
Phytochemical category Flavonoid
PubChem Id 5281605
IUPAC Name5,6,7-trihydroxy-2-phenylchromen-4-one
Molecular Formula C15H10O5
Canonical SMILES Notation C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
Binomial Name Oroxylum indicum
Vernacular Names Vanga Maram/bhut-vriksha/Indian trumpet flower
Plant Part Seed
Family Bignoniaceae
Description Dengue, Influenza viruses, Enterovirus 71, and Japanese Encephalitis Virus.
Mechanism of action It inhibits the viral adsorption and replication by targeting the activity of neuraminidase and non-structural viral proteins.
Molecular weight 270.24 g/mol
XLOGP3 3.16
Num. H-bond acceptors 5
Num. H-bond donors 3
Rotatable bonds 1
Topological polar surface area 90.90 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Zandi K, Teoh BT, Sam SS, Wong PF, Mustafa MR, AbuBakar S. Novel antiviral activity of baicalein against dengue virus. BMC complementary and alternative medicine. 2012 Dec;12(1):1-9. Ding Y, Dou J, Teng Z, Yu J, Wang T, Lu N, Wang H, Zhou C. Antiviral activity of baicalin against influenza A (H1N1/H3N2) virus in cell culture and in mice and its inhibition of neuraminidase. Archives of virology. 2014 Dec 1;159(12):3269-78.

Apigenin

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD004
Compound Name Apigenin
Phytochemical category Trihydroxyflavone
PubChem Id 5280443
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Molecular Formula C15H10O5
Canonical SMILES Notation C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Binomial Name Ocimum sanctum
Vernacular Names Thulasi/Tulsi/Holy Basil
Plant Part Leaf
Family Lamiaceae
Description Enterovirus 71 (EV71), Buffalopox virus, and SARS-CoV-2.
Mechanism of action It inhibits replication through suppressing viral internal ribosomal entry site activity and modulating cellular JNK pathway; inhibits polymerase activity and the synthesis of viral DNA.
Molecular weight 270.24 g/mol
XLOGP3 3.02
Num. H-bond acceptors 5
Num. H-bond donors 3
Rotatable bonds 1
Topological polar surface area 90.90 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Lv X, Qiu M, Chen D, Zheng N, Jin Y, Wu Z. Apigenin inhibits enterovirus 71 replication through suppressing viral IRES activity and modulating cellular JNK pathway. Antiviral research. 2014 Sep 1;109:30-41. Khandelwal N, Chander Y, Kumar R, Riyesh T, Dedar RK, Kumar M, Gulati BR, Sharma S, Tripathi BN, Barua S, Kumar N. Antiviral activity of Apigenin against buffalopox: Novel mechanistic insights and drug-resistance considerations. Antiviral Research. 2020 Sep 1;181:104870.

Andrographolide

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD003
Compound Name Andrographolide
Phytochemical category Diterpenoid
PubChem Id 5318517
IUPAC Name(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Molecular Formula C20H30O5
Canonical SMILES Notation CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O
Binomial Name Andrographis paniculata
Vernacular Names Nilavembu/Nela Vemu/Kalmegh/Green Chiretta
Plant Part Stem and Leaf
Family Acanthaceae
Description Influenza, Hepatitis, Dengue, Simian Retro Virus, Chikungunya, and SARS-CoV-2.
Mechanism of action It restrain viral replication by inhibiting viral proteases , and viral adsorption onto red blood cells in the host.
Molecular weight 350.45 g/mol
XLOGP3 2.16
Num. H-bond acceptors 5
Num. H-bond donors 3
Rotatable bonds 3
Topological polar surface area 86.99 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Sa-Ngiamsuntorn K, Suksatu A, Pewkliang Y, Thongsri P, Kanjanasirirat P, Manopwisedjaroen S, Charoensutthivarakul S, Wongtrakoongate P, Pitiporn S, Chaopreecha J, Kongsomros S. Anti-SARS-CoV-2 activity of Andrographis paniculata extract and its major component Andrographolide in human lung epithelial cells and cytotoxicity evaluation in major organ cell representatives. Journal of Natural products. 2021 Apr 12;84(4):1261-70. Gupta S, Mishra KP, Ganju L. Broad-spectrum antiviral properties of andrographolide. Archives of virology. 2017 Mar;162(3):611-23.

Allicin

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD002
Compound Name Allicin
Phytochemical category Organosulfur
PubChem Id 65036
IUPAC Name3-prop-2-enylsulfinylsulfanylprop-1-ene
Molecular Formula C6H10OS2
Canonical SMILES Notation C=CCSS(=O)CC=C
Binomial Name Allium sativum
Vernacular Names Vellaipoondu/Lasan/Vellulli/Garlic
Plant Part shoot/Bulb
Family Alliaceae
Description Parainfluenza virus type 3, Vesicular stomatitis virus, Herpes simplex virus, Non-enveloped viruses like Human rhinovirus type 2 and Vaccinia virus.
Mechanism of action It displays activity against latent and lytic Kaposi sarcoma-associated herpesvirus. Its activity against non-enveloped virus may have been due to inhibition of viral adsorption or penetration
Molecular weight 162.27 g/mol
XLOGP3 1.31
Num. H-bond acceptors 1
Num. H-bond donors 0
Rotatable bonds 5
Topological polar surface area 61.58 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Xie Y, Chen Y, Guo Y, Huang Y, Zhu B. Allicin and Glycyrrhizic acid display antiviral activity against latent and lytic Kaposi sarcoma-associated herpesvirus. Infectious Microbes & Diseases. 2020 Mar 1;2(1):30-4. Aviello G, Abenavoli L, Borrelli F, Capasso R, Izzo AA, Lembo F, Romano B, Capasso F. Garlic: empiricism or science?. Natural Product Communications. 2009 Dec;4(12):1934578X0900401231.

Ajoene

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD001
Compound Name Ajoene
Phytochemical category Organosulfur
PubChem Id 5386591
IUPAC Name(E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
Molecular Formula C9H14OS3
Canonical SMILES Notation C=CCSSC=CCS(=O)CC=C
Binomial Name Allium sativum
Vernacular Names Vellaipoondu/Lasan/Vellulli/Garlic
Plant Part Shoot/ Bulb
Family Alliaceae
Description Human immunodeficiency virus (HIV)-1, Human rhinovirus parainfluenza, Herpes simplex,? and SARS-CoV-2.
Mechanism of action It restrains the early events of viral replication and adsoprtion by inhibiting proteases and RdRp.
Molecular weight 234.40 g/mol
XLOGP3 1.71
Num. H-bond acceptors 1
Num. H-bond donors 0
Rotatable bonds 8
Topological polar surface area 61.58 Ų
Bioavailability Score 0.55
Druglikeness No
Lipinski 0 violation
References Walder RA, Kalvatchev Z, Garzaro D, Barrios M, Apitz-Castro R. In vitro suppression of HIV-1 replication by ajoene [(e)-(z)-4, 5, 9-trithiadodeca-1, 6, 11-triene-9 oxide]. Biomedicine & pharmacotherapy. 1997 Jan 1;51(9):397-403. Bastikar VA, Bastikar AV, Chhajed SS. Understanding the role of natural medicinal compounds such as curcumin and allicin against SARS-CoV-2 proteins as potential treatment against COVID-19: An in silico approach. Journal of Proteomics & Bioinformatics. 2020;13(7):1-4.
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