Current Chinese Science - Volume 2, Issue 4, 2022

Background: Psoralea corylifolia L. is an important herbal medicine mainly used for the treatment of coronary artery disease, osteoporosis, bacterial infections, vitiligo, and psoriasis. P. corylifolia contains numerous active phytochemicals, including bavachalcone. Polyphenolic compounds, including flavonoidal class phytochemicals, are secondary plant metabolites found in numerous plant species and reported to have multiple functions to counteract free radicals. Methods: The aim of the present study is to review the medicinal importance and pharmacological activities of bavachalcone. To determine the therapeutic benefit of bavachalcone in medicine, here in the present work, we have attempted to provide scientific information related to bavachalcone. The present paper provides an overview of flavonoids and P. corylifolia, pharmacological activities of bavachalcone, and analytical aspects of bavachalcone. Bioanalytical aspects have been discussed for the development of analytical techniques for separation, isolation, and identification of bavachalcones. In the present work, numerous scientific databases, such as PubMed, Science Direct, Scopus, Google Scholar, and Google, have been searched. Results: Scientific data analysis revealed bavachalcone to be an important phytochemical, found in P. corylifolia. Scientific data analysis revealed the biological importance and therapeutic benefit of bavachalcones in medicine. Pharmacological data analysis revealed their effectiveness against cancer, oxidative stress, Alzheimer's disease, angiogenesis, tissue repair, osteoclastogenesis, and various enzymes. Further pharmacokinetic and analytical data of bavachalcone have also been collected and analyzed in the present work. Conclusion: Scientific data analysis revealed several molecular mechanisms to be responsible for the pharmacological activities of bavachalcone.

Micellar nanoparticles synthesized through the self-assembly of amphiphilic copolymers have been widely used to encapsulate various cancer therapeutic agents for preclinical and clinical applications. These drug delivery systems are easy to fabricate and have good biocompatibility in general. In this article, we provide an overview of the advantages and disadvantages of micellar nanoparticles for the fabrication of therapeutic agent-loaded nanoparticles from amphiphilic copolymers, the examples of common polymer materials, and methods used to prepare micellar nanoparticles, including emulsion solvent evaporation method, double emulsion method, nanoprecipitation method, etc. By choosing an appropriate technique, different therapeutic agents with different properties can be incorporated into nanoparticles individually or in combination. We analyzed the parameters of various preparation methods, with particular emphasis on improvements in improved techniques for simultaneous co-loading of hydrophilic/hydrophobic drugs and therapeutic nucleic acids in a single nanoparticle. It will allow researchers to choose the appropriate method to design therapeutic agent-loaded micellar nanoparticles from amphiphilic copolymers.

Platinum-based drugs have been proved to be one of the prevalent successes in the field of inorganic medicinal chemistry. So far, three generations of platinum-based drugs are on the market and are recognized to play critical roles in the treatment of various types of tumors. The most commonly used anticancer chemotherapeutics worldwide are cisplatin, oxaliplatin, and carboplatin. They are known to exhibit prominent and interesting chemo-therapeutic effects. Nevertheless, Pt chemotherapy can be limited in transformative clinical implementation owing to the severe side effects triggered by off-target activity and lowered efficacy because of acquired/intrinsic resistance in some cancer types. Incidentally, monofunctional Pt complexes, those bearing one labile ligand, initially studied in the late 1980s, are again enticing renewed attention. In comparison to the bifunctional anticancer complex bearing two labile ligands, viz., cisplatin (which creates a distortion in the DNA strands by forming inter-and intrastrand crosslinks), monofunctional Pt(II) complexes were found to exclusively bind to DNA via a solo coordination site revealed by the one leaving chloride group. However, to date, no other non-platinum metal-based anticancer drug has been able to efficaciously pass all stages of clinical trials. Hence, the hunt for novel Pt-based anticancer drugs is being pursued vigorously for the reason that they still play a principal role in the chemotherapeutic profiles of almost 50% of all cancer patients. Meanwhile, the major significant goal in the search for new Pt chemotherapeutic drugs is to focus on the following: a) exploiting their potential, b) averting the undesirable side effects, c) curing resistant tumors, and d) refining the cellular pharmacokinetic regimes. This mini-review highlights the numerous continuing efforts to produce the next generation of Pt anticancer drugs.

Aim: The black market for Remdesivir for the treatment of COVID-19 is surging in the world. This condition leads to the uprising of drugs from the common hospital inventory, of which Dexamethasone is an effective weapon to be employed against the coronavirus. Background: Remdesivir is an intravenous nucleotide prodrug of an adenosine analog. Dexamethasone was tested in hospitalized patients with COVID-19 in the UK’s national clinical trial and was found to benefit critically ill patients. Therefore, it could be a better alternative. Objective: A computational approach of molecular docking was performed to determine the binding interactions ability between the selected 3D-models of COVID-19 protease and inflammatory targets with suggested modified ligand compounds through Autodock v.1.5.6 software that also establishes the plausible mechanism. Methods: Dexamethasone had a constructive response where we utilized the structural modification technique in which molecules (icomethasone, betnesol, topicort, flumethasone, paramethasone, triamcinolone, and doxi-betasol) bearing the same pharmacophore as in dexamethasone (ring-A as it is responsible for the binding of the compound to the steroidal receptor), were selected from available drug bank to observe the response of these modified structures against SARs-CoV-2. Desmond Simulation Package was used to run MD simulations for 100 ns following the docking calculations to assess the steady nature and conformational stability of the Dexamethasone-17-acetate-SARs- CoV-2 main protease complexes. Results: Dexamethasone-17-acetate, the best analog, demonstrated a better pharmacological response than the parent compound and provided information for further designing active inhibitors against inflammatory targets activated by the coronavirus attack. The maximum RMSD value of the Cα-backbone of the SARs-CoV-2 main protease protein is 3.6Å, indicating that the Dexamethasone- 17-acetate-6LU7 protein complex was retained continuously throughout the simulation time. Conclusion: The present investigation was a search for inhibitors that will help recover patients suffering from COVID and for prophylactic use.

In magnetic molecular junctions, the interactions between the local spin state at the transition- metal center and the conduction electrons from the electrodes or substrates can bring about many interesting strong correlation effects. Spin excitation and the Kondo effect are two representative phenomena, where the spin-unpaired d or f electrons plays the key role in forming these manybody states. This paper reviews the recent developments and applications of several first-principles methods in conjunction with the hierarchical equations of motion (HEOM) approach for the accurate simulation of magnetic molecular systems. The large-scale electrodes and substrates are treated by the density functional theory (DFT), while the properties of the magnetic center are studied by using the high-level complete active space self-consistent field method. The competition between the spin excitation and the Kondo effect are scrutinized by the HEOM approach. This combined DFT+HEOM method has proven to be useful for the accurate characterization of strongly-correlated magnetic molecular systems.

Background: The H2O-Ar system has attracted significant interest in recent years because it is an important model to study inelastic scattering between atoms and triatomic molecules. A high-accuracy intermolecular potential energy surface (IPES) is the foundation for theoretical study on molecular collision dynamics for H2O-Ar. In addition, dipole moment surfaces (DMSs) are one of the prerequisites for spectral simulation. Objective: This study aimed to obtain a full-dimensional intermolecular potential energy surface and dipole moment surfaces for the van der Waals complex H2O-Ar. Methods: In this study, ab initio energy points were computed at the frozen-core (FC) explicitly correlated coupled-cluster [FC-CCSD(T)-F12a] level, with the augmented correlation-consistent polarized valence quadruple-zeta basis set plus bond functions. The permutation invariant polynomial neural network (PIP-NN) approach is adopted to fit the IPES, while the DMSs are constructed at the MP2/AVTZ level and fitted by the NN approach. Results: With a root-mean-square-error (RMSE) of 0.284 cm^-1, the IPES can accurately describe the motion of the H2O-Ar complex between R = 4 and 20 a0 in the energy range up to 10000 cm^-1. The fitting errors of all the data points are 6.192 and 6.509 mDebye for the X and Z components, respectively. The global minimum of -140.633 cm^-1 has the plane geometry, while the dipole moment of H2O-Ar is 1.853 Debye at the equilibrium structure. Conclusion: In summary, we report a full-dimensional intermolecular potential energy surface for H2O-Ar. The IPES precisely reproduces CCSD(T)-F12a electronic energies with a large basis set. The corresponding dipole moment surfaces have also been reported. In comparison with previous work, the employment of the high-level ab initio method will make our IPES more reliable. Several typical 2D contour plots of the IPES and DMSs are also shown. The argon atom has a weak effect on the dipole moment of the H2O-Ar complex. The FORTRAN codes to generate 6D potentials and dipole moments reported here are available on request from the authors.