A computational insight on the noncovalent interactions of aminothiazole-based palladium(II) complexes with DNA as a potent anticancer agent

Singh, Haobam Kisan; Changmai, Rabu Ranjan; Keot, Niharika; Bhattacharyya, Himangshu Pratim; Sarma, Manabendra

doi:10.1016/j.poly.2023.116448

Cited by 1 publication

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“…It plays an important role in the various field of chemistry, i. e., physical, chemical, and biological processes controlling molecular aggregation, supramolecular assembly, and the crystallization process. [58][59][60][61] It is well-known that hydrogen bonding is a type of interaction that occurs between the Hatom of the proton donor system and some specific hydrogenaccepting centers with an excess electron density. [62] During the H-bond formation, the excess electron density on the proton accepting center is partially shared with the proton donor system forming a H-bond.…”

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confidence: 99%

Unveiling the Noncovalent Interaction of Thiazol‐2‐ylidene and Its Derivatives as N‐heterocyclic Carbene with Different Proton Donor Molecules

Keot,

Lama,

Singh

et al. 2023

ChemPhysChem

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The importance of noncovalent interaction has gained attention in various domains covering drug and novel catalyst design. The present study mainly characterizes the role of hydrogen bond (H‐bond) and other intermolecular interactions in different (1:1) complex analogues formed between the N‐aryl‐thiazol‐2‐ylidene (YR) and five proton donors (HX). The analysis of the singlet‐triplet energy gap (∆E(S−T )) confirmed the stability of the singlet state for this class of N‐aryl‐thiazol‐2‐ylidenes than the triplet state. The interaction energy values of the YR‐HX complexes follow the order: YR‐NH3< YR‐HCN< YR‐H2O< YR‐MeOH< YR‐HF. In addition, substituting the H‐atom of the N‐H bond with bulky groups (‐R) leads to an increase in the interaction energy of the YR‐HX complexes. Hence, it was found that the replacement of N‐atom in N‐heterocyclic carbene (NHC) by S‐atom forming N‐aryl‐thiazol‐2‐ylidene results in comparable intermolecular interactions with proton donor molecules similar to imidazole‐2‐ylidene (NHC). The current study enlightened the role of noncovalent interactions in carbene complexes with proton donor molecules. We hope that our work on carbene chemistry will pave the way for its application in the designing and synthesis of efficient catalysts.

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