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VR Goggles

Hey There !

Starting from my PhD, I am fully engaged in research. I have learned and actively employed the new skills gained from three different labs where I got my own projects which were quite different from each other. I now have computational modelling expertees in disciplines like chemical sensors, supramolecular interactions, drug-discovery strategies (ligand/protein) and membrane simulations. I used to create ppts and upload them on researchgate, as well as create YouTube videos on my subject topics.

Research Interest

  • I love to tinker with technology, employ new methods and software for a variety of applications. The major interests are

  • Medicinal Chemistry ranging from Drug Discovery, QSAR, Combinatorial Chemistry, In-silico Virtual Screening, Lead Designing.

  • Major research pursuits lie in the area of Quantum Mechanical (DFT/Hartee-Fock/QM-MM) modeling of structures and their mode of interactions.

  • In-silico designing of supramolecules pertaining to their structural, energetics & Molecular recognition.

Research expeditions

  • Modeling the substrate and inhibitor transport across the efflux-pump (2021-tillnow): I am using atomistic and coarse-grained simulations to understand molecular details on the inhibition of the major efflux transporters in Gram-negative bacteria.

  • EFFlux pump inhibitors to Overcome antibiotic ResisTance – EFFORT (2021-tillnow): To characterise novel family of efflux pump inhibitors able to boost the activity of a plethora of antibiotics that are substrates for Gram negative RND pumps.

  • H-bond induced π depletion as a criterion for π- stacking and culmination of fractals in a C60 -based non-covalent dyad: We show how the Through-Bond Driven Through-Space Interactions in a Fullerene C60 Non-Covalent Dyad form Dyadic Fractal using the unusual Strong Binding between Spherical and Planar π Electron Clouds The Journal of Physical Chemistry C. (2022).

  • On a thematic project of “Parametrization of organometallics ligands intended for Molecular Dynamics Simulations”, I worked with IIARI Gandhinagar to derive the quantum mechanical properties and force constants  ChemistrySelect. 6 (32), 8189-8199  (2022).

  • Exploration of the Mycobacterium structural proteome: Contributed to the efforts on the construction of multiple complex based pharmacophore and hypotheses screening for the whole bacterium proteome As a proof of concept, two targets (InhA, enoyl-acyl carrier protein reductase) were screened for small molecules and tested by invitro experiments  Journal of Theoretical Biology 439, 14-23 (2017).

  • Rational Design of Ionic-Liquid based anthelmintics: The imidazolium compounds were designed using fragment based approach and tested for their anthelmintic activities on earthworms (mortality). Using the quantum mechanical properties (HOMO, LUMO, Chemical potential) of anions and cations, the SAR/QSAR have been determined to vitalize the forthcoming studies.

  • Conformational behaviour in Supramolecules: I investigated the ways to incorporate the structural rigidity and altering the predominance of conformational equilibrium in calixarene (MONATSHEFTE FUR CHEMIE, 151(5), 743-749 (2020); Supramolecular Chemistry. 30, 12, 982-993 (2018); . Journal of Molecular Liquids. 237, 473-483 (2017).

  • Designing of supramolecular Drug-carrier for tyrosine kinase inhibitor:  I have appraised 24 host molecule for their capability to form host-guest inclusion complex with second-generation tyrosine kinase inhibitors. Using multilevel molecular docking, semi-empirical calculation and molecular dynamics simulations, optimal host-guest recognition pairs were characterised.  Journal of Molecular Liquids, 247, 448-455 (2017); Journal of Inclusion Phenomena and Macrocyclic Chemistry. 90, 157-169 (2018); Journal of molecular graphics & modelling, 84, 160-165 (2018).

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