7th ISF

CHEM036 - In Silico Research for Series of Leading Molecule of Sertraline Alternatives

Sertraline is extensively used in the treatment of various mental disorders, such as depression, providing symptomatic relief by increasing serotonin levels in synapses through the inhibition of reabsorption of Serotonin into neurons. This mechanism enhances the availability of serotonin, thereby improving neuronal message transmission. Despite its wide usage, the drug presents drawbacks, encompassing side effects and variable efficacy. Contemporary pharmacological and pharmacokinetic simulation programs facilitate the exploration of chemical compounds. In this study, our objective is to identify an array of molecules that could potentially surpass sertraline in pharmacological properties while maintaining similar effects on the body. Through Insilico approaches for drug discovery, specifically employing SeeSAR, ADMETlab2.0, QED calculation (Python) and SwissADME to 547 candidates from the database, we assess several substance properties. Five candidates, namely, (1S,4S)-4-(3,4-dichlorophenyl)-7-(mercaptomethyl)-N-methyl-1,2,3,4-tetrahydro naphthalen-1-aminium, (R)-N-((5-chloro-2-methylphenyl)(3,4-dichlorophenyl)methyl)etha naminium, (S)-1-(2-((R)-1-(3,4-dichlorophenyl)ethyl)phenyl)-N-methylethan-1-aminium, (1S,4S)-4-(3,4-dichlorophenyl)-1-methyl-1,2,3,4-tetrahydronaphthalen-1-aminium, 1-((2S, 4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylmethanaminium have successfully met the predefined critical criteria, showcasing potential as alternatives to sertraline with improved properties

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