Current Projects

 

Antimicrobial Peptides:

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With time and with the complexity of diseases, primal antibiotics have been replaced by more efficient advanced analogs. However, these discoveries were foiled in the majority of cases by the emergence of resistant microbes. In modern society, resistance to antibiotics poses a serious challenge to public health and solicits immediate attention and rigorous research. What can be the best way to deal with this problem? Well, innate immunity is the answer! Our bodies are well equipped with antimicrobial peptides that provide the first line of defense against invading pathogens. Our work involves the computational study of the structure and the membrane permeabilization property of antimicrobial peptides in an effort to explore their role as possible therapeutic substitutes.

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Molecular Tweezers: Concepts and Applications :

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Aimed at controlled substrate binding, molecular tweezers have been devised to offer exquisite flexibility by altering their cavity depending on the configuration of the guest, alongwith a variety of interaction sites for substrate binding. The tweezers being endowed with exceptional structure distinguishes the overall class as an intriguing tool with abundant applications at the convergence of biomimetic chemistry, molecular recognition and nanomachines. This piques our interest as we investigate its diverse spectrum of applications, ranging from molecular recognition, protein inhibition to the assembly of complex topological systems and drug carriers.

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Cyclic peptide nanotubes (CPNTs) and their applications :

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Cyclic peptides have become a holy grail for researchers all over the world due to their ability to self-assemble in water to form nanotube-like structures. They are used extensively in the fields of biology, chemistry, and material science. Despite its widespread application, a thorough investigation of the cyclic peptide self-assembly mechanism remains a work in progress. Furthermore, the role of external factors such as salt, temperature, solvent, and so on in the formation of CPNTs is yet to be investigated. Furthermore, we are curious about the possibility of using CPNTS as drug delivery agents and as ion channels.

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Conformational Analysis of Knotted Proteins:

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Knotted proteins are an interesting class of biomolecules that contradict the classical notions of protein folding and conformation. Historically, knots in proteins were deemed improbable due to their intricate topology, which posed a risk of misfolding. With the advancement in AI, such as AlphaFold, RoseTTafold, etc., the known repertoire of knotted proteins has expanded significantly, while synthetic biology continues to dissect their potential applications. Our aim here is to study the conformational dynamics of the knotted core and the interactions involved within the knot in different environments, with the aim that a conclusive verdict regarding the utility and origin of knots in proteins can be established.