Article
Biochemistry & Molecular Biology
Reena R. Varma, Juhee G. Pandya, Jyoti Sharma, Chandramani Pathak, Mohan N. Patel
Summary: In this study, five N, S donor ligands were synthesized and their complexes with rhenium were evaluated for their activity against DNA, cells, and bacteria. The synthesized compounds showed toxicity towards yeast cells and exhibited antiproliferative activity against bacteria and cancer cells.
MOLECULAR DIVERSITY
(2021)
Article
Biochemistry & Molecular Biology
Ralph C. Budd, Christopher D. Scharer, Ramiro Barrantes-Reynolds, Scott Legunn, Karen A. Fortner
Summary: The abnormalities in T cells of SLE patients involve various epigenetic and metabolic changes, with accelerated homeostatic proliferation of T cells being a key factor. Research in SLE patients has shown that increased mitochondrial size and ROS production induce type I interferon production, all of which occur during homeostatic proliferation of T cells.
ANTIOXIDANTS & REDOX SIGNALING
(2022)
Article
Chemistry, Inorganic & Nuclear
Silvio Jakopec, Lisa Gourdon-Grunewaldt, Ivona Cipor, Andrijana Mescic Macan, Berislav Peric, Ivo Piantanida, Kevin Cariou, Gilles Gasser, Srecko I. Kirin, Silvana Raic-Malic
Summary: Bioorganometallic complexes have shown promise for potential application in cancer treatment and diagnosis, as well as in bioimaging agents, with some acting as theranostic agents. A series of novel complexes with bidentate pyridyl-1,2,3-triazole and 2,2'-dipyridylamine ligands were prepared and characterized. The complexes exhibited interactions with biomacromolecules and showed significant antiproliferative activity on colon cancer cells.
DALTON TRANSACTIONS
(2023)
Article
Toxicology
Liang Xiong, Jinyu Huang, Sihui Wang, Qiong Yuan, Dongmei Yang, Zuobing Zheng, Yangna Wu, Chunmei Wu, Yanfang Gao, Lijun Zou, Gonghua Hu
Summary: In this study, the cardiotoxicity of yttrium chloride (YCl3) was investigated using an in vitro model of H9c2 cardiomyocytes. The results showed that YCl3 treatment led to increased production of reactive oxygen species (ROS), decreased increment psi m, and DNA damage. Mechanistically, YCl3 significantly increased the phosphorylation of histone H2AX and decreased the protein levels of specific DNA damage sensors and key antioxidant genes. Pretreatment with the antioxidant N-acetyl-L-cysteine (NAC) activated antioxidative defense signaling pathways, prevented ROS production, and protected DNA from cleavage.
ARCHIVES OF TOXICOLOGY
(2022)
Article
Food Science & Technology
Neda Alvarez-Ortega, Karina Caballero-Gallardo, Cristina Juan, Ana Juan-Garcia, Jesus Olivero-Verbel
Summary: This study aimed to investigate the cytotoxic potential of the hydroethanolic extract of Fridericia chica leaves (HEFc) and determine their protective effects against proliferation induced by alpha-zearalenol (alpha-ZEL) and beta-zearalenol (beta-ZEL). The results showed that HEFc had an IC50 of 128, 249, and 602 μg/mL for HepG2, Calu-1, and HEKn cells, respectively. HEFc at 16 μg/mL was able to provide some protection against cytotoxicity induced by high concentrations of beta-ZEL.
Article
Environmental Sciences
Vedat Sekeroglu, Barbaros Erturk, Zulal Atli Sekeroglu
Summary: Deltamethrin (DEL) and thiacloprid (THIA) negatively impact cell viability and increase DNA damage in BEAS-2B cells in a concentration-dependent manner, with the mixture of DEL and THIA showing increased cytotoxicity at higher concentrations. The recovery period following exposure to DEL + THIA was found insufficient for DNA double-strand breaks repair.
Article
Biochemistry & Molecular Biology
Tamas Pivarcsik, Orsolya Domotor, Janos P. Meszaros, Nora May, Gabriella Spengler, Oszkar Csuvik, Istvan Szatmari, Eva A. Enyedy
Summary: The study revealed that two novel 8-hydroxyquinoline-D-proline and homo-proline hybrids exhibit good solution stability and cytotoxicity in various cell lines, showing potential anti-tumor activities.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Zhouyang Huang, A. Paden King, James Lovett, Barry Lai, Joshua J. Woods, Hugh H. Harris, Justin J. Wilson
Summary: The photophysical and photochemical properties of two Pt(iv)Re(i) conjugates were studied and found to exhibit modest photocytotoxicity against ovarian cancer cells. X-ray fluorescence microscopy revealed colocalization of Pt and Re in cells, whether or not they had been irradiated. This work highlights the potential of photoactivated multilimetallic agents for cancer treatment.
CHEMICAL COMMUNICATIONS
(2021)
Article
Nanoscience & Nanotechnology
Zijun Deng, Weiwei Wang, Xun Xu, Yan Nie, Yue Liu, Oliver E. C. Gould, Nan Ma, Andreas Lendlein
Summary: The use of a PDA-coated substrate can reduce oxidative stress and cellular senescence in stem cell expansion, while promoting proliferation rate. PDA also helps suppress the expression of senescence-associated inflammatory components, while maintaining stem cell characteristics and differentiation potential.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Venugopal Komreddy, Kevin Ensz, Huy Nguyen, D. Paul Rillema, Curtis E. Moore
Summary: A series of [Re(5-R-phen)(CO)(3)(X)](0/+), with different R groups and X ligands, were prepared and characterized by various analytical techniques. These complexes exhibit absorption in the near-ultraviolet region, emission at specific wavelengths with different emission lifetimes, and display reversible and irreversible electrochemical behaviors in acetonitrile.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Toxicology
Nida N. Farshori, Quaiser Saquib, Maqsood A. Siddiqui, Mai M. Al-Oqail, Ebtesam S. Al-Sheddi, Shaza M. Al-Massarani, Abdulaziz A. Al-Khedhairy
Summary: The study found that NSE can protect HUVECs against H2O2-induced cell death by reducing oxidative stress markers, restoring mitochondrial membrane potential, and inhibiting cellular DNA damage.
JOURNAL OF APPLIED TOXICOLOGY
(2021)
Article
Plant Sciences
Justyna Stefanowicz-Hajduk, Magdalena Gucwa, Barbara Moniuszko-Szajwaj, Anna Stochmal, Anna Kawiak, J. Renata Ochocka
Summary: The bufadienolide compound bersaldegenin-1,3,5-orthoacetate exhibits strong cytotoxicity against cervical cancer cells by inducing cell cycle arrest and caspase-independent cell death through double-stranded DNA damage and overproduction of reactive oxygen species. The compound also leads to the overexpression of NF-Kappa-B inhibitor genes in the treated cells. These findings provide important insights for further research on cell death signaling pathways induced by bufadienolides.
PHARMACEUTICAL BIOLOGY
(2021)
Article
Chemistry, Inorganic & Nuclear
Miles S. Capper, Alejandra Enriquez Garcia, Barry Lai, Baiwen O. Wang, Benjamin S. Gelfand, Carrie S. Shemanko, Farideh Jalilehvand
Summary: Research compared the cytotoxicity and cellular uptake of two Re(i) compounds, finding that replacement of the aqua ligand with thiosulfate reduced toxicity by potentially disrupting cellular entry pathways. Thiosulfate could have a chemoprotective effect similar to cisplatin against diimine fac-Re(CO)(3) complexes.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Physical
M. A. Neelakantan, V Latha, S. Thalamuthu
Summary: The study synthesized and characterized beta-diketone derivatives L1 and L2 with extended conjugation, showing selective inhibitory activity against breast cancer cell lines and inducing apoptosis through ROS production.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Organic
Lixia Yuan, Liudmila Kachalova, Muhammad E. I. Khan, Roberto Ballini, Marino Petrini, Alessandro Palmieri
Summary: In this study, fi-nitroenones were found to be effective building blocks for the synthesis of polyfunctionalized homoallylic alcohols and conjugated nitrotriene systems. The chemoselective addition of metal allylating agents to the ketone group and subsequent conversion into nitrotrienes were successfully achieved.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Reena R. Varma, Juhee G. Pandya, Jyoti Sharma, Chandramani Pathak, Mohan N. Patel
Summary: In this study, five N, S donor ligands were synthesized and their complexes with rhenium were evaluated for their activity against DNA, cells, and bacteria. The synthesized compounds showed toxicity towards yeast cells and exhibited antiproliferative activity against bacteria and cancer cells.
MOLECULAR DIVERSITY
(2021)
Article
Biochemistry & Molecular Biology
Bharat H. Pursuwani, Bhupesh S. Bhatt, Foram U. Vaidya, Chandramani Pathak, Mohan N. Patel
Summary: Biological applications of platinum group metal-based complexes have shown promising potential in DNA binding, DNA cleavage, photocytotoxicity, and bacteriostatic activities.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Bhupesh S. Bhatt, Divyang H. Gandhi, Foram U. Vaidya, Chandramani Pathak, Tushar N. Patel
Summary: The study focused on synthesizing chemical compounds to modulate cell apoptosis and programmed cell death, with specific compounds showing promising anticancer activities. The mechanism of action was investigated through morphological changes in cells, inhibition of cell viability, and distinguishing apoptotic or necrotic cell death. Additionally, the synthesized Cu(II) complexes were tested for antibacterial activity and SOD mimic activity, showing potential cytotoxic properties.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Khushbu Priyadarshi, Kavita Shirsath, N. Bhargav Waghela, Anupama Sharma, Ajay Kumar, Chandramani Pathak
Summary: The study focused on improving the efficacy of anti-cancer drugs by conjugating Gallic acid with PAMAM dendrimers. This conjugate showed increased activity in inhibiting cell proliferation, restricting cancer cell migration, and inducing apoptotic cell death.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Review
Biochemistry & Molecular Biology
Bhargav N. Waghela, Foram U. Vaidya, Yashika Agrawal, Manas Kumar Santra, Vinita Mishra, Chandramani Pathak
Summary: NOX family proteins generate ROS as their prime product and play important roles in various cellular functions. Dysregulation of NOX activation leading to enhanced ROS levels is associated with various pathophysiologies, highlighting the importance of maintaining NOX balance for cellular homeostasis.
CELL BIOCHEMISTRY AND FUNCTION
(2021)
Article
Cell Biology
Bhargav N. Waghela, Foram U. Vaidya, Kishu Ranjan, Abu Sufiyan Chhipa, Budhi Sagar Tiwari, Chandramani Pathak
Summary: AGEs are formed through non-enzymatic reactions and can activate genes and proteins through RAGE receptors, leading to various pathological conditions like diabetes, cardiovascular diseases, neurodegenerative disorders, and cancer. The interaction between AGEs and RAGE plays a critical role in cancer progression by affecting cell death pathways and cellular redox balance.
MOLECULAR AND CELLULAR BIOCHEMISTRY
(2021)
Article
Environmental Sciences
Pradip Kumar Jaiswara, Vishal Kumar Gupta, Pratishtha Sonker, Shiv Govind Rawat, Rajan Kumar Tiwari, Chandramani Pathak, Santosh Kumar, Ajay Kumar
Summary: Nimbolide exhibits cytotoxic activity against T cell lymphoma cells by modulating cell metabolism and inducing apoptosis, suggesting its potential therapeutic utilization against this neoplastic disorder.
ENVIRONMENTAL TOXICOLOGY
(2021)
Article
Biochemical Research Methods
Bharat H. Pursuwani, Bhupesh S. Bhatt, Foram U. Vaidya, Chandramani Pathak, Mohan N. Patel
Summary: The synthesized osmium(IV) pyrazole compounds and ligands were well characterized using various spectroscopic and analytical techniques. The compounds showed effective intercalation mode with DNA and exhibited moderate antibacterial and cytotoxic activities. Overall, the Os(IV) compounds demonstrate promising potential for further biological applications.
JOURNAL OF FLUORESCENCE
(2021)
Article
Chemistry, Organic
Bharat H. Pursuwani, Bhupesh S. Bhatt, Foram U. Vaidya, Chandramani Pathak, Mohan N. Patel
Summary: Osmium(IV) complexes with different substituted pyrazole carbothioamide heterocyclic ligands were synthesized and characterized. The complexes exhibited certain biological activities and fluorescence quenching properties.
POLYCYCLIC AROMATIC COMPOUNDS
(2022)
Article
Biochemistry & Molecular Biology
Divyang H. Gandhi, Foram U. Vaidya, Chandramani Pathak, Tushar N. Patel, Bhupesh S. Bhatt
Summary: Cu(II) complexes with substituted isatin and Pefloxacin ligands were synthesized and characterized. These complexes showed efficient inhibition of HCT 116 cancer cell proliferation and potential anticancer activity. Further cellular assays revealed compound-1 induced cell apoptosis mechanism. Additionally, the compounds were screened for antibacterial and cytotoxic activities in vitro.
MOLECULAR DIVERSITY
(2022)
Article
Biochemistry & Molecular Biology
Bhargav N. Waghela, Foram U. Vaidya, Chandramani Pathak
Summary: Altered expression of cellular redox genes and proteins plays a key role in invasion, metastasis, and drug resistance in cancer. NOX and Nrf-2 are involved in regulating cellular redox homeostasis, and their dysregulation contributes to oxidative stress and cancer progression. NOX-2 and Nrf-2 are associated with the development of drug resistance in colorectal cancer cells, suggesting they may be potential targets for overcoming drug resistance in cancer therapy.
BIOCHEMISTRY-MOSCOW
(2021)
Article
Chemistry, Inorganic & Nuclear
Reena R. Varma, Foram U. Vaidya, Chandramani Pathak, Milan P. Dhaduk, Ravi A. Dabhi, Bhupesh S. Bhatt, Mohan N. Patel
Summary: A series of organometallic rhenium(I) complexes were synthesized and characterized by spectroscopic methods, with DFT studies providing insights into their interactions with DNA and cytotoxicity. Antimicrobial studies showed that the compounds exhibited antibacterial activity, and electronic spectra and conductivity measurements confirmed their non-electrolytic nature.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Review
Biochemistry & Molecular Biology
Chandramani Pathak, Foram U. U. Vaidya, Bhargav N. N. Waghela, Pradip Kumar Jaiswara, Vishal Kumar Gupta, Ajay Kumar, Barani Kumar Rajendran, Kishu Ranjan
Summary: Endocytosis is a fundamental cellular mechanism in mammals that regulates various vital physiological processes. Dysregulated endocytic machinery can lead to pathological consequences and is associated with human diseases such as cancer, cardiovascular diseases, neurological diseases, and inflammatory diseases. This review provides an in-depth understanding of the process of endocytosis and its associated mechanisms, highlighting the importance of proper endocytic function in maintaining normal cellular processes.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Review
Oncology
Foram U. Vaidya, Abu Sufiyan Chhipa, Vinita Mishra, Vishal Kumar Gupta, Shiv Govind Rawat, Ajay Kumar, Chandramani Pathak
Summary: Multidrug resistance (MDR) is a major obstacle in the successful application of cancer therapy, as cancer cells develop resistance through various mechanisms. Understanding these mechanisms provides opportunities to overcome resistance and enhance anti-cancer therapy.
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)