Targeting Catechol-O-Methyl Transferase (COMT) Inhibitors for Schizophrenia:An Approach to Target Validation and Rational Drug Design

Purushotham, Deepak; Ganguly, Chaiti; Chakraborty, Chiranjib

doi:10.2174/157018011794578277

LDDD

2011

DOI: 10.2174/157018011794578277

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Targeting Catechol-O-Methyl Transferase (COMT) Inhibitors for Schizophrenia:An Approach to Target Validation and Rational Drug Design

Deepak Purushotham¹,

Chaiti Ganguly²,

Chiranjib Chakraborty

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Cited by 2 publications

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“…Structure-based drug design is a significant drug discovery technique that provides us with a better understanding of the interaction of therapeutic molecules and the drug target. 5 , 6 , 7 In this area, potential drug target discovery is the first step that is essential to trigger the drug discovery process of different diseases. 8 For potential drug target discovery, recent computational approaches and the “omics” perspective helps in the drug target discovery initiative.…”

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confidence: 99%

Artificial intelligence enabled ChatGPT and large language models in drug target discovery, drug discovery, and development

Chakraborty,

Bhattacharya,

Lee

2023

Molecular Therapy - Nucleic Acids

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confidence: 99%

Artificial intelligence enabled ChatGPT and large language models in drug target discovery, drug discovery, and development

Chakraborty,

Bhattacharya,

Lee

2023

Molecular Therapy - Nucleic Acids

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In Silico Analyses of COMT, an Important Signaling Cascade of Dopaminergic Neurotransmission Pathway, for Drug Development of Parkinson’s Disease

Chakraborty

Pal

Doss

et al. 2012

Appl Biochem Biotechnol

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Catechol-O-methyltransferase (COMT) has a vital role for degradation of dopamine, a neurotransmitter, and this dopamine performs an important function in our mental and physical health. The scarcity of dopamine may lead to Parkinson's disease, and inhibition of COMT can stop dopamine metabolism. Here, we have carried out genomics and proteomics analyses of COMT in order to facilitate new inhibitors of COMT. For genomics analyses, we performed codon composition investigation of COMT gene which shows A+T content which is 53.3 %. For proteomics analyses, conservation patterns and residues (highly conserved amino acids GLU64, LEU65, GLY66, CYS69, GLY70, ALA77, GLU90, THR99, SER119, ASP136, LEU140, ASP141, THR164, ASN170, VAL171, and ILE172), binding grooves, binding pockets, binding and conformation with substrate, evaluation of amino acid composition (15 % leucine rich), high scoring hydrophobic segments, high scoring transmembrane segments, tandem and periodic repeats, and disulfide bonds (three numbers), sequence logos (maximum stack height of 3 b and minimum stack height of <0.5 b) have been investigated for COMT protein. Furthermore, using COMT sequences of different species (class Mammalia, class Amphibia, and class Pisces), a phylogenetic tree has been constructed to examine the evolutionary relationship among different species.

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Targeting Catechol-O-Methyl Transferase (COMT) Inhibitors for Schizophrenia:An Approach to Target Validation and Rational Drug Design

Cited by 2 publications

References 0 publications

Artificial intelligence enabled ChatGPT and large language models in drug target discovery, drug discovery, and development

Artificial intelligence enabled ChatGPT and large language models in drug target discovery, drug discovery, and development

In Silico Analyses of COMT, an Important Signaling Cascade of Dopaminergic Neurotransmission Pathway, for Drug Development of Parkinson’s Disease

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