Publications by authors named "Roopa Lalitha"

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Unraveling the Structure-Function Relationship and Mechanism of an Important Spiro-Forming Nitrilase Using Metadynamics and Quantum Molecular Dynamics.
Abhishek Kumar, Likith Muthuraj, Gladstone Sigamani, Roopa Lalitha, Jagan Mohan Rao Tingirikari

Proteins· October 2025

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Mutations in Penicillin G Acylase: A 4D QSAR-based Approach for Enhancing Efficacy of β-lactam Antibiotics.
Roopa Lalitha, Shanthi Veerappapillai

Curr Comput Aided Drug Des· October 2025

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Molecular dynamics simulation and docking studies reveals inhibition of NF-kB signaling as a promising therapeutic drug target for reduction in cytokines storms.
Abhishek Kumar, Tharun Bharadwaj, Likith Muthuraj, Jitendra Kumar, Pravin Kumar, Roopa Lalitha

Sci Rep· April 2025

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Computational studies on the catalytic potential of the double active site for enzyme engineering.
Naveen Banchallihundi Krishna, Lalitha Roopa, R Pravin Kumar, Gopenath T S

Sci Rep· August 2024

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In Silico Screening of Chlorogenic Acids from Plant Sources against Human Translocase-I to Identify Competitive Inhibitors to Treat Diabetes.
Pravin Kumar Ramalingam, Manikandan Chandrasekaran, Poonam Gupta, Vinod Nelamangala Umesh, Tharun Bharadwaj, Roopa Lalitha

ACS Omega· February 2024

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Structure, dynamics, and molecular inhibition of the Staphylococcus aureus mA22-tRNA methyltransferase TrmK.
Pamela Sweeney, Ashleigh Galliford, Abhishek Kumar, Dinesh Raju, Naveen B Krishna, Roopa Lalitha

J Biol Chem· June 2022

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Molecular Dynamics Simulation Reveal the Mechanism of Resistance of Mutant Actins to Latrunculin A - Insight into Specific Modifications to Design Novel Drugs to Overcome Resistance.
Roopa Lalitha, Pravin Kumar R, M M Sudheer Mohammed

Curr Comput Aided Drug Des· February 2017

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Latrunculin A - Insight into Specific Modifications to Design Novel Drugs to Overcome Resistance.
Roopa Lalitha, Pravin Kumar, Sudheer Mohammed

Curr Comput Aided Drug Des· May 2016

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