Sarveswari Sundaramoorthy

Bio: Sarveswari Sundaramoorthy is an academic researcher from VIT University. The author has contributed to research in topics: Chalcone. The author has an hindex of 1, co-authored 1 publications receiving 27 citations.

In silico analysis reveals the anti-malarial potential of quinolinyl chalcone derivatives

Abstract: In this study, the correlation between chemical structures and various parameters such as steric effects and electrostatic interactions to the inhibitory activities of quinolinyl chalcone derivatives is derived to identify the key structural elements required in the rational design of potent and novel anti-malarial compounds. The molecular docking simulations and Comparative Molecular Field Analysis (CoMFA) are carried out on 38 chalcones derivatives using Plasmodium falciparum lactate dehydrogenase (PfLDH) as potential target. Surflex-dock is used to determine the probable binding conformations of all the compounds at the active site of pfLDH and to identify the hydrogen bonding interactions which could be used to alter the inhibitory activities. The CoMFA model has provided statistically significant results with the cross-validated correlation coefficient (q2) of .850 and the non-cross-validated correlation coefficient (r2) of .912. Standard error of estimation (SEE) is .280 and the optimum number of co...

Coumarin–chalcone hybrids: promising agents with diverse pharmacological properties

Abstract: Naturally and synthetically derived hybrid molecules are an attractive source for therapeutic agent development due to their dual or multiple modes of action and other advantages. Coumarin and chalcone, two important classes of natural products affording diverse pharmacological activities, make themselves ideal blocks for building a coumarin–chalcone hybrid scaffold as a bioactive agent. Provoked by the promising medicinal application of such hybrids, the scientific community has reported dozens of coumarin–chalcone hybrids with a wide spectrum of biological properties including anticancer, antimicrobial, antimalarial, antioxidant, antitubercular and so on, through synthetic hybridization strategy or characterization from natural sources. The present mini review provides a systematic summary on natural and synthetic agents of coumarin–chalcone hybrids on the basis of their therapeutic properties. It is expected to assist medicinal chemists in the effective and successful development of coumarin–chalcone hybrids.

The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study

Abstract: N-Methylation has a significant impact on improving the oral bioavailability, lipophilicity and aqueous solubility of peptide-based lead drug structures. The selected mono-amino acid derivatives Ac-X-OMe, where X = Gly, Val, Leu, Ile, Phe, Met, Cys, Ser, Asp and His as well as their corresponding N-methylated analogues were studied. The clog P values of all N-methylated peptides are greater than those of native compounds. Quantum chemical calculations were performed to estimate the aqueous solubility of these lipophilic compounds using density functional theory (DFT). To confirm the contribution of dispersion forces on quantum chemical data, the long-range corrected (LC) hybrid density functional (ωB97X-D) was also probed for some amino acid derivatives. The ωB97X functional gave similar results. Our results reveal that after mono N-methylation of the peptide backbone, ΔGsolv becomes more negative (more water soluble) while polarizability and dipole moment are also increased. Natural atomic charges derived by natural bond orbital (NBO) analysis of N, C, and O atoms involved in amide functional group become more positive/(less negative) after N-methylation. All N-methylated amino acids have higher EHOMO (less negative) in comparison with the amino acid analogues, and in all cases N-methylation decreases EHOMO–LUMO. The calculated amide cis/trans activation energies (EA) of all the N-methylated amino acid derivatives were lower than that of native species. N-methylation of these compounds leads to an increase in lipophilicity, aqueous solubility, polarization, dipole moment and lowering of the cis/trans amide energy barrier (EA).

Bioinformatics approaches for new drug discovery: a review

Abstract: Prolonged antibiotic therapy for the bacterial infections has resulted in high levels of antibiotic resistance. Initially, bacteria are susceptible to the antibiotics, but can gradually develop resistance. Treating such drug-resistant bacteria remains difficult or even impossible. Hence, there is a need to develop effective drugs against bacterial pathogens. The drug discovery process is time-consuming, expensive and laborious. The traditionally available drug discovery process initiates with the identification of target as well as the most promising drug molecule, followed by the optimization of this, in-vitro, in-vivo and in pre-clinical studies to decide whether the compound has the potential to be developed as a drug molecule. Drug discovery, drug development and commercialization are complicated processes. To overcome some of these problems, there are many computational tools available for new drug discovery, which could be cost effective and less time-consuming. In-silico approaches can reduce the number of potential compounds from hundreds of thousands to the tens of thousands which could be studied for drug discovery and this results in savings of time, money and human resources. Our review is on the various computational methods employed in new drug discovery processes.