Behala College

Berberine, an isoquinoline derived alkaloid and phytochemical, isolated from barberry and other trees has been known for its medicinal value in Chinese and Indian folk medicine since ages. This short review sheds light on the present-day information on the activity of berberine in ameliorating breast cancer, by evaluation of the mechanisms involved at the cellular and molecular level. Its ability to interact with key receptors and effector proteins as well its role in modulating signalling pathways involving PI3K/AKT/mTOR, MAPK/ERK, NF-ƙB, METTL3/FGF7 regulation, NLRP3 inflammasome and estrogen receptors have been discussed. Its efficacy in inducing apoptosis, arresting cell cycle, halting angiogenesis, cell proliferation and metastasis and reducing inflammation have been explored according to most recent understandings. The need for this review arises from the increasing interest in natural compounds with potential therapeutic applications, especially in breast cancer treatment which remains one of the most prevalent and challenging diseases globally, necessitating exploration of alternative and complementary treatment strategies. This review not only compiles the majority of the reported findings to date on the molecular mechanisms underlying berberine's anti-breast cancer effects but also explores its synergistic potential with various conventional anti-breast cancer drugs. Additionally, it discusses the limitations that restrict berberine's therapeutic application and examines strategies employed to enhance its efficacy. The study is aimed at bridging traditional medicinal knowledge with modern scientific advancements, fostering a deeper understanding of berberine's promise in breast cancer therapy.

With an aim to study the effect of successive electron injection or abstraction on the electronic structure of the cyclic boron clusters; B₃ⁿ (where n = +2, +1, 0, -1, -2, -3) have been explored using DFT methodology. A total of nine clusters have been studied including the minimum energy ground states and a few closely lying ground states. Through real space functions like electron density, Electron Localization Function (ELF), Localized Orbital Locator (LOL), and Phase-space-defined Fisher Information Density (PS-FID) an in-depth study has been carried out to understand how the electronic character evolves with the successive electron injection into the cluster. Based on Atoms in Molecules (AIM) theory evolution of electron density at critical points and basins has also been studied. Global indices have also been calculated using Conceptual Density Functional Theory (CDFT) to understand cluster's reactivity and stability. IR spectrum has been computed for future experimental verification. B₃ clusters fall into two main symmetry classes: six of them have D_3h symmetry (B₃⁺², both the singlet and triplet states of B₃⁺¹, B₃⁰, B₃^-1 and the triplet state of B₃^-3) and three have C_2v symmetry (B₃^-2 and two singlet states of B₃^-3). It has been found that the B₃^-1 cluster has the minimum energy among all the structures with the most electron delocalization in the centre.

The planar B₁₃⁺¹ cluster, a prototypical molecular 'Wankel motor', has captivated the scientific community with its exceptional stability as well as rotor action. The present study is an exploration of how incremental electron injection/abstraction influences the electronic structure of B₁₃ clusters with B₁₃⁺¹ as a reference one. It has been found that seven different charge states (from + 3 to - 3) of B₁₃ cluster are possible, among which B₁₃^-1 triplet is the lowest energy cluster. For B₁₃ⁿ clusters, n =  + 3 to - 2, the clusters are planar and possess C_2v symmetry and their relative atomic arrangement is similar to B₁₃⁺¹ ground state (GS) structure in which a triangular boron core is encircled by ten peripheral boron atoms. B₁₃^-3 cluster has a different geometric arrangement of atoms like that of the B₁₃⁺¹ transition state (TS) structure; remains planar, possesses C_2v symmetry. The different atomic arrangement of B₁₃^-3 can be assigned to the electronic structural relaxation to reduce the electronic stress arising from high negative charge. B₁₃⁺¹ cluster is characterized by a unique electron density distribution in the cluster plane which is analogous to a 'tri-spoke wheel' configuration. In it, three spokes of electron dense lines connect the triangular core to the nearly circular periphery. The present study unveils how the injection or abstraction of electrons modifies the electronic topology in the cluster plane and how the spoke-wheel geometry evolves. It has been found that, in the + 3 and + 2 charge states, the wheel consists of four and five spokes respectively. On the other hand, for all other clusters, the overall electronic topology resembles that of the tri-spoke wheel-like B₁₃⁺¹ cluster. AIM analysis helped to trace out and characterize the evolution of the spoke-wheel topology with electron density at ring critical points and the bond paths.

Density Functional Theory (DFT), utilizing the 6-311 + G(d) basis set and the PBE1PBE hybrid density functional, has been employed to determine the minimum energy structures of B₁₃ clusters with different charged states. The calculations have been performed using a superfine integration grid and very tight optimization settings, as implemented in GAUSSIAN 09 Revision D.01. To address potential instabilities in SCF calculations, wavefunction stability has been thoroughly analysed. AIM analysis and various real-space functions, including electron density, Localized Orbital Locator (LOL), Phase-Space defined Fisher Information Density (PS-FID), and Electron Localization Function (ELF), have been investigated. Multiwfn 3.8 was utilized for plotting these functions.