The document discusses evaluating the ADME properties of drugs obtained from marine sponges of the order Haplosclerida using the Swiss ADME tool. It provides details on how to use the tool, listing the physiochemical properties, lipophilicity, water solubility, pharmacokinetic properties, and drug-likeness evaluated. As an example, it analyzes the properties of Callylactam A, an alkaloid isolated from the marine sponge Callyspongia sp. The conclusion states that understanding a drug's ADME properties can help design drugs with optimal biological activity and reduced toxicity by modifying relevant properties.

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INTODUCTION

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Objective :
My objective is to find the ADME data of the drugs that is obtained from
the marine sponges of order Haplosclerida by the help of SWISS ADME
tool
The Pharmacological activity of these drugs is already reported.

4. 4 SWISS ADME
Swiss ADME is a free web tool which is used for evaluating the
pharmacokinetics, drug likeness and medical chemistry friendliness of small
molecule. The drug will effective when it reach to its active site and bind with
the receptors. In the drug development process we need to asses the property
like absorption, distribution, metabolism, and excretion (ADME).
Different parameter that are shown in the Swiss ADME.
1. Physiochemical properties
2. Lipophilicity
3. Water solubility
4. Pharmacokinetics property
5. Drug likeness
6. Medicinal Chemistry

5. 5 How Run the Swiss ADME Tool
After opening the tool first, we have to draw the structure of the
compound of interest. Then we get a SMILE ID of the compound.
Then we click on the run option. After that we get all the properties
of the compound as shown in the above figure. By the way, we can
directly put the SMILE ID of the compound which is obtained from
different source like pub chem and so on and then run the tools to
get the properties.

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Drugs Obtained from the Haplosclerida Order marine sponge
 Drugs having the ANTIBACTERIAL Effect
1. Arenosclerin A
2. Haliclonacyclamine E
3. Tribromoiododiphenyl ether
4. Gelliusterol E
5. New C-20 polystyrine [(3s,18s,4E,16E)-eicosa-1,19diyne-3,18-diol-4,16-diene]
6. Siphonocholin
 Drugs having the CYTOTOXIC effect
1. Niphatoxin C
2. Callyazepin
3. (3R)-methylajacyclodecane
4. Callyspongiolide
5. Callyspongamide A
6. Brominated oxyindole alkaloids (also have antibacterial effect)
7. Callylactam A
8. Callyimine A
9. Siphonellamide B

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Callylactam A
This alkaloid isolated from the marine sponge Callyspongia sp
SMILES O=C(c1ccccc1)CC1=CCCNC1=O
Physicochemical Properties
Formula C13H13NO2
Molecular weight 215.25 g/mol
Num. heavy atoms 16
Num. arom. heavy atoms 6
Fraction Csp3 0.23
Num. rotatable bonds 3
Num. H-bond acceptors 2
Num. H-bond donors 1
Molar Refractivity 65.00
TPSA 46.17 Ų
Lipophilicity
Log Po/w (iLOGP) 1.68
Log Po/w (XLOGP3) 1.39
Log Po/w (WLOGP) 1.32
Log Po/w (MLOGP) 1.28
Log Po/w (SILICOS-IT) 2.59
Consensus Log Po/w 1.65

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Water Solubility
Log S (ESOL) -2.13
Solubility
1.60e+00 mg/ml; 7.42e-03
mol/l
Class Soluble
Log S (Ali) -1.96
Solubility
2.34e+00 mg/ml; 1.09e-02
mol/l
Class Very soluble
Log S (SILICOS-IT) -3.84
Solubility
3.13e-02 mg/ml; 1.46e-04
mol/l
Class Soluble
Pharmacokinetics
GI absorption High
BBB permeant Yes
P-gp substrate No
CYP1A2 inhibitor Yes
CYP2C19 inhibitor No
CYP2C9 inhibitor No
CYP2D6 inhibitor No
CYP3A4 inhibitor No
Log Kp (skin permeation) -6.63 cm/s
Drug likeness
Lipinski Yes; 0 violation
Ghose Yes
Veber Yes
Egan Yes
Muegge Yes
Bioavailability Score 0.55

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CONCLUSION
These ADME data which I get from these software, help us to design a drug in
future. There are some property like log P value, solubility, total polar surface area,
number of hydrogen bond doner or acceptors. By modifying these properties, or by
creating some changes we can design a drug in such a way that it gives the best
biological activity and also reduce the toxicity.

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Reafference
1. Yohandra R.Torres “Arenosclerins A -C and Haliclonacyclamine E, Ne
w Tetracyclic Alkaloids from a Brazilian EndemicHaplosclerid Sponge
Arenoscler a brasiliensis” 6th sep 2001
2. Dae-Won Ki. “Brominated diphenyl ethers including a new tribromoiododiphenyl
ether from the Vietnamese marine sponge Arenosclera sp. And their antibacterial
activities” Chem. Biodiversity 10.1002/cbdv.201800593
3. Usama Ramadan “Antichlamydial Sterol from the Red Sea Sponge Callyspongia
aff. Implexa” January 24, 2015
4. J. C. Braekman,“A New C-20 Polyacetylene from the Sponge Callyspongia
pseudoreticulata” February 21, 2003
5. Perwez Alam, “Siphonocholin isolated from red sea sponge Siphonochalina
siphonella attenuates quorum sensing controlled virulence and biofilm formation”
7 September 2020
6. Malcolm S. Buchanan, “Niphatoxin C, a Cytotoxic Tripyridine Alkaloid from
Callyspongia sp.” July 25, 2007
7. Chang-Kwon Kim, “Callyazepin and (3R)‐Methylazacyclodecane, Nitrogenous
Macrocycles from a Callyspongia sp. Sponge”, December 5, 2015
8. Cong-Dat Pham, “Callyspongiolide, a Cytotoxic Macrolide from the Marine
Sponge Callyspongia sp.” December 13, 2013
9. Diaa T.A. “ Callyspongamide A, a New Cytotoxic polyacetylenic Amide from the
Red Sea Sponge Callyspongia fistularis” 5 august 2003.
10. Seham S. El-Hawary, “Bioactive Brominated Oxindole Alkaloids from the Red
Sea Sponge Callyspongia siphonella”, 9 August 2019
11. Bin Yanga, “Two new alkaloids from marine sponge Callyspongia sp.” 16 Oct
2012.
12. Dae‐Won Ki1, “New cytotoxic polyacetylene alcohols from the Egyptian marine
sponge Siphonochalina siphonella”13 december 2019

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