Projects
Post -Doctoral
Nov. 2016- Present |
“Investigation and Designing of small molecule chemical tools to target the molecular recognition (Protein-protein interactions) of post transcriptional modifications (PTMS), to understand the modifications spawn functional diversity in the human proteome, and to decipher how their recognition guides intracellular signaling. In turn, this new knowledge will underpin the discovery of novel approaches to selectively modulate intracellular signaling pathways disrupted in diseases ranging from cancer to infections. (Interdisciplinary project)”
|
Ph. D.
|
“Deciphering the biotransformation of a few Important Drugs : An insilico Approach”
|
M.S. (Pharm.)
|
“Identification of n→π* interactions in protein ligand complexes using structural and computational methods”
|
B. Pharmacy
(Sep 2009-May 2010) Bapatla College of Pharmacy |
"Design and characterization of Terminalia arjuna and Centella asiatica extracts impregnated collagen based dermal films for wound healing"
1. Extraction of Collagen from Calf tendon 2. Preparation of collagen based dermal films 3. Characterization of collagen based dermal films 4. Wound healing studies -- Wistar Rats |
Allied projects |
|
Post-Doctoral Research Work
“Investigation and Designing of small molecule chemical tools to target the molecular recognition (Protein-protein interactions) of post transcriptional modifications (PTMS), to understand the modifications spawn functional diversity in the human proteome, and to decipher how their recognition guides intracellular signaling. In turn, this new knowledge will underpin the discovery of novel approaches to selectively modulate intracellular signaling pathways disrupted in diseases ranging from cancer to infections. (Interdisciplinary project)”
Ph. D. Research work
Presently working on a multi-disciplinary research progrsamme at the interface of theoretical, medicinal chemistry and biology with the aim to provide vital insights into the mechanistic pathways for the formation of reactive metabolites. Our efforts are geared towards understanding the reaction mechanism in enzymes which are involved in drug metabolism specifically cytochromeP450 and FMO at the molecular and electronic level, and towards the development of new insights which helps to prevent drug-drug interactions. We are attempting to decipher the subtle findings of the molecular reactivity and pathways involved in the MBI of cytochromeP450s. Moreover, we are exploring the extreme toxicological studies of certain reactive metabolites using computational methods for the better understanding of the toxic reaction mechanisms of the drugs at atomic and electronic level. The reaction pathways and other numerous details can be effectively used to generate reasonable hypotheses toward decreasing the likelihood for the formation of RMs leading to toxicity and CYP inhibition during the early drug discovery paradigm.
QM studies employing Density Functional Theory on the bioinorganic and bioorganic chemistry of drug metabolism and toxicity, additionally molecular docking analysis has been utilized for identifying which residues of the enzyme control the orientation of the ligand in the active site.
“Investigation and Designing of small molecule chemical tools to target the molecular recognition (Protein-protein interactions) of post transcriptional modifications (PTMS), to understand the modifications spawn functional diversity in the human proteome, and to decipher how their recognition guides intracellular signaling. In turn, this new knowledge will underpin the discovery of novel approaches to selectively modulate intracellular signaling pathways disrupted in diseases ranging from cancer to infections. (Interdisciplinary project)”
Ph. D. Research work
Presently working on a multi-disciplinary research progrsamme at the interface of theoretical, medicinal chemistry and biology with the aim to provide vital insights into the mechanistic pathways for the formation of reactive metabolites. Our efforts are geared towards understanding the reaction mechanism in enzymes which are involved in drug metabolism specifically cytochromeP450 and FMO at the molecular and electronic level, and towards the development of new insights which helps to prevent drug-drug interactions. We are attempting to decipher the subtle findings of the molecular reactivity and pathways involved in the MBI of cytochromeP450s. Moreover, we are exploring the extreme toxicological studies of certain reactive metabolites using computational methods for the better understanding of the toxic reaction mechanisms of the drugs at atomic and electronic level. The reaction pathways and other numerous details can be effectively used to generate reasonable hypotheses toward decreasing the likelihood for the formation of RMs leading to toxicity and CYP inhibition during the early drug discovery paradigm.
QM studies employing Density Functional Theory on the bioinorganic and bioorganic chemistry of drug metabolism and toxicity, additionally molecular docking analysis has been utilized for identifying which residues of the enzyme control the orientation of the ligand in the active site.
- Understanding the process of S-oxidation in drugs containing sulfide unit, which involve initial S-oxidation as the crucial step in their metabolism.
- Elucidation of the reaction pathway for the formation of reactive epoxide and S-oxide metabolites from drugs containing thiophene ring, leading to the covalent modification of CYPs, followed by the study of three different reactions of the epoxide and S-oxide metabolite were studied and reported that toxic reactions happen only in the ionic state of nucleophilic amino acids.
- Elucidation of the possible reaction pathways involved in the metabolism and toxicity of INH. The structural details of all possible species which may lead to MBI and which may lead to safe metabolism are also elevated. The reaction mechanism for the formation of the radical species has been reported.
- Elucidation of the reaction pathway for the formation of a reactive metabolite from drugs containing thiazole ring, leading to the covalent modification of CYPs, followed by study of different toxicological reactions of the epoxide, azoxirane N-oxide and S-oxide metabolite were studied.
- Understanding the bioactivation pathway of proton pump inhibitor, Omeprazole, under acidic conditions.
- Understanding the bioactivation of anilines to reactive metabolites.
- Understanding the bioactivation of cyclopropylamine to reactive radical metabolites.