01657nas a2200265 4500008004100000022001400041245010500055210006900160260009500229300001200324490000800336520066400344653003601008653001801044653000901062100002301071700002501094700002401119700002101143700002201164700002201186700003301208700002501241856012501266 2012 eng d a0006-291X00aAnalysis of AGE modified proteins and RAGE expression in HER2/neu negative invasive ductal carcinoma0 aAnalysis of AGE modified proteins and RAGE expression in HER2neu a525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USAbACADEMIC PRESS INC ELSEVIER SCIENCEcMAR a490-4940 v4193 a

Cancer is associated with increased glycolysis and carbonyl stress. In view of this, AGE modified proteins were identified from clinical breast cancer tissue using 2DE-immunoblot and mass-spectrometry. These proteins were identified to be serotransferrin, fibrinogen gamma chain, glycerol-3-phosphate dehydrogenase, lactate dehydrogenase, annexin II, prohibitin and peroxiredoxin 6, which have established role in cancer. Further, RAGE expression and its downstream signaling proteins NADPH oxidase and NF-kB were studied. Role of these AGE modified proteins and RAGE signaling in breast cancer is discussed. (C) 2012 Elsevier Inc. All rights reserved.

10aadvanced glycation end products10aBreast cancer10aRAGE1 aKorwar, Arvind, M.1 aBhonsle, Hemangi, S.1 aChougale, Ashok, D.1 aKote, Sachin, S.1 aGawai, Kachru, R.1 aGhole, Vikram, S.1 aKoppikar, Chaitanyananda, B.1 aKulkarni, Mahesh, J. uhttps://library.ncl.res.in/content/analysis-age-modified-proteins-and-rage-expression-her2neu-negative-invasive-ductal-002738nas a2200349 4500008004100000022001400041245011300055210006900168260000800237300001400245490000700259520163400266653001201900653001601912653001801928653001801946653001001964653002301974100002201997700001602019700002002035700002902055700002502084700001802109700002002127700001802147700002902165700002202194700002002216700002102236856013102257 2016 eng d a1615-985300aUrinary proteome alterations in HER2 enriched breast cancer revealed by multipronged quantitative proteomics0 aUrinary proteome alterations in HER2 enriched breast cancer reve cSEP a2403-24180 v163 a

Globally, breast cancer is the second most common cancer among women. Although biomarker discoveries through various proteomic approaches of tissue and serum samples have been studied in breast cancer, urinary proteome alterations in breast cancer are least studied. Urine being a noninvasive biofluid and a significant source of proteins, it has the potential in early diagnosis of breast cancer. This study used complementary quantitative gel-based and gel-free proteomic approaches to find a panel of urinary protein markers that could discriminate HER2 enriched (HE) subtype breast cancer from the healthy controls. A total of 183 differentially expressed proteins were identified using three complementary approaches, namely 2D-DIGE, iTRAQ, and sequential window acquisition of all theoretical mass spectra. The differentially expressed proteins were subjected to various bioinformatics analyses for deciphering the biological context of these proteins using protein analysis through evolutionary relationships, database for annotation, visualization and integrated discovery, and STRING. Multivariate statistical analysis was undertaken to identify the set of most significant proteins, which could discriminate HE breast cancer from healthy controls. Immunoblotting and MRM-based validation in a separate cohort testified a panel of 21 proteins such as zinc-alpha2-glycoprotein, A2GL, retinol-binding protein 4, annexin A1, SAP3, SRC8, gelsolin, kininogen 1, CO9, clusterin, ceruloplasmin, and alpha 1-antitrypsin could be a panel of candidate markers that could discriminate HE breast cancer from healthy controls.

10a2D-DIGE10aBiomedicine10aBreast cancer10aHER2 enriched10aSWATH10aUrinary biomarkers1 aGajbhiye, Akshada1 aDabhi, Raju1 aTaunk, Khushman1 aVannuruswamy, Garikapati1 aRoyChoudhury, Sourav1 aAdhav, Ragini1 aSeal, Shubhendu1 aMane, Anupama1 aBayatigeri, Santhakumari1 aSantra, Manas, K.1 aChaudhury, Koel1 aRapole, Srikanth uhttps://library.ncl.res.in/content/urinary-proteome-alterations-her2-enriched-breast-cancer-revealed-multipronged-quantitative02898nas a2200313 4500008004100000022001400041245015200055210006900207260000800276300000700284490000700291520187700298653001702175653001402192653001802206653001402224653001502238653000902253100001802262700001902280700002002299700001902319700002202338700002002360700001702380700003702397700002102434856012902455 2018 eng d a1471-240700aEpoxyazadiradione suppresses breast tumor growth through mitochondrial depolarization and caspase-dependent apoptosis by targeting PI3K/Akt pathway0 aEpoxyazadiradione suppresses breast tumor growth through mitocho cJAN a520 v183 a

Background: Breast cancer is one of the most commonly diagnosed invasive cancers among women around the world. Among several subtypes, triple negative breast cancer (TNBC) is highly aggressive and chemoresistant. Treatment of TNBC patients has been challenging due to heterogeneity and devoid of well-defined molecular targets. Thus, identification of novel effective and selective agents against TNBC is essential. Methods: We used epoxyazadiradione to assess the cell viability, mitochondrial potential, ROS level, cell migration, apoptosis and protein expression in cell culture models of TNBC MDA-MB-231 and ER+MCF-7 breast cancer cells. The molecular mechanism was examined in two different type of breast cancer cells in response to epoxyazadiradione. We have also analyzed the effect of epoxyazadiradione on breast tumor growth using in vivo mice model. Results: In this study, we for the first time investigated that out of 10 major limonoids isolated from Azadirachta indica, epoxyazadiradione exhibits most potent anti-cancer activity in both TNBC and ER+breast cancer cells. Epoxyazadiradione induces apoptosis and inhibits PI3K/Akt-mediated mitochondrial potential, cell viability, migration and angiogenesis. It also inhibits the expression of pro-angiogenic and pro-metastatic genes such as Cox2, OPN, VEGF and MMP-9 in these cells. Furthermore, epoxyazadiradione attenuates PI3K/Akt- mediated AP-1 activation. Our in vivo data revealed that epoxyazadiradione suppresses breast tumor growth and angiogenesis in orthotopic NOD/SCID mice model. Conclusion: Our findings demonstrate that epoxyazadiradione inhibits PI3K/Akt-dependent mitochondrial depolarisation, induces apoptosis and attenuates cell migration, angiogenesis and breast tumor growth suggesting that this compound may act as a potent therapeutic agent for the management of breast cancer.

10aAngiogenesis10aApoptosis10aBreast cancer10aLimonoids10aMetastasis10aPI3K1 aKumar, Dhiraj1 aHaldar, Saikat1 aGorain, Mahadeo1 aKumar, Santosh1 aMulani, Fayaj, A.1 aYadav, Amit, S.1 aMiele, Lucio1 aThulasiram, Hirekodathakallu, V.1 aKundu, Gopal, C. uhttps://library.ncl.res.in/content/epoxyazadiradione-suppresses-breast-tumor-growth-through-mitochondrial-depolarization-and02808nas a2200289 4500008004100000022001400041245012000055210006900175260000800244300001100252490000800263520181600271653003102087653001802118653002202136653002402158653001802182100002102200700002502221700002402246700002602270700002002296700002302316700002202339700002602361856013102387 2020 eng d a0162-013400aNanocomposite of functional silver metal containing curcumin biomolecule model systems: Protein BSA bioavailability0 aNanocomposite of functional silver metal containing curcumin bio cNOV a1112100 v2123 a

Curcumin, a constituent of Curcuma longa L-Zingiberaceae is used in traditional Indian and worldwide medicine and shows anticancer and antioxidant properties. Curcumin has numerous biological and pharmacological ac-tivities but due to its hydrophobic nature, the major drawback is poor absorption and rapid elimination, rendering curcumin with the tag of a poor biomaterial. Hence, there is a need to develop functional metal containing curcumin model systems (FMCCMS) as a metallo-biomolecule to enhance the bioavailability of curcumin. We designed the interaction of silver metal ion with curcumin to form curcumin-silver nanocomposite (CURC-AgNCP) via ultrasonic synthetic route. Formations of FMCCMS were characterized by spectroscopic techniques. The crystalline face-centered cubic pattern and particle size of the nanocomposite was evaluated using X-ray diffraction and high-resolution transmission electron microscopy. The bonding of silver metal to curcumin was confirmed by X-ray photon spectroscopy. Interaction of the nanocomposite with bovine serum albumin (BSA) protein was performed using excitation, emission, and circular dichroism spectroscopy. In binding interaction of BSA, the negative value of Delta S degrees (-358.04 J mol(-1) K-1) and Delta H degrees (-129.42 KJ mol(-1)) demonstrates the hydrophilic nature of the nanocomposite. The binding distance r evaluated according to the Forster resonance energy transfer theory and was 4.69 nm for CURC-AgNCP, which suggested non-radiative transfer of energy between CURC-AgNCP and BSA. The role of FMCCMS metallo-biomolecule CURC-AgNCP in medicine for cancer activity can have immense importance and hence we performed Sulphorhodamine B based in-vitro cytotoxicity assay on human breast cancer Michigan Cancer Foundation-7 cell line.

10aAg-based CURC biomaterials10aBreast cancer10aMetal in medicine10aMetallobiomolecules10aNanocomposite1 aShedge, Amol, A.1 aPansare, Shubham, V.1 aKhairkar, Shyam, R.1 aChhatre, Shraddha, Y.1 aChakrabarti, S.1 aNagarkar, Amit, A.1 aPansare, Amol, V.1 aPatil, Vishwanath, R. uhttps://library.ncl.res.in/content/nanocomposite-functional-silver-metal-containing-curcumin-biomolecule-model-systems-protein02017nas a2200325 4500008004100000022001400041245012100055210006900176260000800245300001400253490000700267520098100274653001401255653001401269653001801283653002401301653001601325653001501341653001701356653000901373653002001382653000801402100002701410700002901437700002401466700002201490700002601512700002301538856013001561 2022 eng d a1743-588900aHyperthermia and doxorubicin release by Fol-LSMO nanoparticles induce apoptosis and autophagy in breast cancer cells0 aHyperthermia and doxorubicin release by FolLSMO nanoparticles in cOCT a1929-19490 v173 a

Background: Studies on the anticancer effects of lanthanum strontium manganese oxide (LSMO) nanoparticles (NPs)-mediated hyperthermia at cellular and molecular levels are scarce. Materials & methods: LSMO NPs conjugated with folic acid (Fol-LSMO NPs) were synthesized, followed by doxorubicin-loading (DoxFol-LSMO NPs), and their effects on breast cancer cells were investigated. Results: Hyperthermia (45 degrees C) and combination treatments exhibited the highest (similar to 95%) anticancer activity with increased oxidative stress. The involvement of intrinsic mitochondria-mediated apoptotic pathway and induction of autophagy was noted. Cellular and molecular evidence confirmed the crosstalk between apoptosis and autophagy, involving Beclin1, Bcl2 and Caspase-3 genes with free reactive oxygen species presence. Conclusion: The study confirmed hyperthermia and doxorubicin release by Fol-LSMO NPs induces apoptosis and autophagy in breast cancer cells.

10aApoptosis10aAutophagy10aBreast cancer10acombination therapy10adoxorubicin10aFolic acid10ahyperthermia10aLSMO10aMDA-MB231 cells10aPEG1 aKulkarni-Dwivedi, Neha1 aPatel, Pratikshkumar, R.1 aShravage, Bhupendra1 aUmrani, Rinku, D.1 aPaknikar, Kishore, M.1 aJadhav, Sachin, H. uhttps://library.ncl.res.in/content/hyperthermia-and-doxorubicin-release-fol-lsmo-nanoparticles-induce-apoptosis-and-autophagy02874nas a2200313 4500008004100000022001400041245012400055210006900179260000900248300001100257490000900268520183000277653002402107653001402131653001802145653002702163653001502190653001602205100002102221700002202242700002302264700002002287700002202307700002502329700002602354700002302380700002502403856013202428 2022 eng d a0022-286000aNovel 3-fluoro-4-morpholinoaniline derivatives: synthesis and assessment of anti-cancer activity in breast cancer cells0 aNovel 3fluoro4morpholinoaniline derivatives synthesis and assess cAPR  a1321270 v12533 aHeterocyclic morpholine compounds are well-known for their anti-cancer activity. In this study, novel morpholine and its sulfonamide derivatives were designed and synthesized as potential anti-tumor agents. The new compounds were obtained from amine derivatives via nucleophilic addition reactions, providing the desired products in 70 to 90% yield. The docking analysis was performed for all thirty-one compounds. Out of them, we represent the docking poses for compounds NAM-5 and NAM-7 as representatives. After docking analysis, compounds NAM-5 and NAM- 7 were tested for in vitro antitumor activity against breast cancer cell lines (MCF-7 and MDA-MB-231) and healthy mouse embryonic fibroblast cell line (3T3L-1). Amongst these, sulfonamide group-containing compound NAM-5 showed significant anti-proliferative activity with IC50 of 1.811 mu M and 2.143 mu M for MCF-7 and MDA-MB-231 cells, respectively. On the other hand, NAM-7 showed good anti-proliferative activity against MCF-7 (IC50 1.883 mu M) but slightly lower activity against MDA-MB-231 cells (IC50 4.688 mu M). The activity of both the compound was also tested on 3T3L-1 Cell line which showed activity similar to clinically approved anti-cancer drug doxorubicin (DOX). The cell death analysis by flow-cytometry confirmed apoptosis mediated cell death in 3T3L-1, MCF-7 and MDA-MB-231 cells when treated with the NAM-5 and NAM-7, respectively. The results demonstrated that the synthesized sulfonamide derivatives have significant potential as anti-cancer agents and have a substantial importance in cancer therapeutics with favourable safety profile. Structural analysis of docked poses of sulfonamide derivatives attempts to shed light on the structural basis of sulfonamide derivatives based anti-cancer effect. (C) 2021 Elsevier B.V. All rights reserved.10aAnticancer activity10aApoptosis10aBreast cancer10aHeterocyclic compounds10aMorpholine10aSulfonamide1 aMore, Namita, A.1 aJadhao, Nitin, L.1 aMeshram, Rohan, J.1 aTambe, Prajakta1 aSalve, Rajesh, A.1 aSabane, Jagjivan, K.1 aSawant, Sanskruti, N.1 aGajbhiye, Virendra1 aGajbhiye, Jayant, M. uhttps://library.ncl.res.in/content/novel-3-fluoro-4-morpholinoaniline-derivatives-synthesis-and-assessment-anti-cancer-activity02031nas a2200253 4500008004100000022001400041245010200055210006900157260000800226300001400234490000700248520121200255653001301467653001501480653001801495653001701513653002101530653001601551100002001567700001801587700003301605700001501638856012401653 2022 eng d a1568-026600aReview on computational analysis of big data in breast cancer for predicting potential biomarkers0 aReview on computational analysis of big data in breast cancer fo cSEP a1793-18100 v223 a

Breast cancer is the most predominantly occurring cancer in the world. Several genes and proteins have been recently studied to predict biomarkers that enable early disease identification and monitor its recurrence. In the era of high-throughput technology, studies show several applications of big data for identifying potential biomarkers. The review aims to provide a comprehensive overview of big data analysis in breast cancer towards the prediction of biomarkers with emphasis on computational methods like text mining, network analysis, next-generation sequencing technology (NGS), machine learning (ML), deep learning (DL), and precision medicine. Integrating data from various computational approaches enables the stratification of cancer patients and the identification of molecular signatures in cancer and their subtypes. The computational methods and statistical analysis help expedite cancer prognosis and develop precision cancer medicine (PCM). As a part of case study in the present work, we constructed a large gene-drug interaction network to predict new biomarkers genes. The gene-drug network helped us to identify eight genes that could serve as novel potential biomarkers.

10aBig data10aBiomarkers10aBreast cancer10aDriver genes10aNetwork analysis10atext mining1 aShaikh, Nilofer1 aBapat, Sanket1 aKarthikeyan, Muthukumarasamy1 aVyas, Renu uhttps://library.ncl.res.in/content/review-computational-analysis-big-data-breast-cancer-predicting-potential-biomarkers02536nas a2200229 4500008004100000022001400041245013200055210006900187260000800256300001100264490000800275520170400283653001801987653002802005653002902033653002702062100002102089700001802110700002302128700002702151856012802178 2023 eng d a0009-308400aChallenges and emerging strategies for next generation liposomal based drug delivery: an account of the breast cancer conundrum0 aChallenges and emerging strategies for next generation liposomal cJAN a1052580 v2503 a

The global cancer burden is witnessing an upsurge with breast cancer surpassing other cancers worldwide. Furthermore, an escalation in the breast cancer caseload is also expected in the coming years. The conventional therapeutic regimens practiced routinely are associated with many drawbacks to which nanotechnological in-terventions offer a great advantage. But how eminent could liposomes and their advantages be in superseding these existing therapeutic modalities? A solution is reflected in this review that draws attention to a decade-long journey embarked upon by researchers in this wake. This text is a comprehensive discussion of liposomes, the front runners of the drug delivery systems, and their active and passive targeting approaches for breast cancer management. Active targeting has been studied over the decade by many receptors overexpressed on the breast cancer cells and passive targeting with many drug combinations. The results converge on the fact that the actively targeted formulations exhibit a superior efficacy over their non-targeted counterparts and the all lipo-somal formulations are efficacious over the free drugs. This undoubtedly underlines the dominion of liposomal formulations over conventional chemotherapy. These investigations have led to the development of different liposomal formulations with active and passive targeting capacities that could be explored in depth. Acknowl-edging and getting a deeper insight into the liposomal evolution through time also unveiled many imperfections and unchartered territories that can be explored to deliver dexterous liposomal formulations against breast cancer and more in the clinical trial pipeline.

10aBreast cancer10aLiposomal metamorphosis10aReceptor-ligand dynamics10aTargeted Drug Delivery1 aMoudgil, Aliesha1 aSalve, Rajesh1 aGajbhiye, Virendra1 aChaudhari, Bhushan, P. uhttps://library.ncl.res.in/content/challenges-and-emerging-strategies-next-generation-liposomal-based-drug-delivery-account02637nas a2200361 4500008004100000022001400041245008900055210006900144260000800213300001100221490000800232520153400240653000801774653001801782653001901800653000801819653002801827653002701855100002801882700002101910700001801931700002601949700002301975700002001998700001802018700001902036700001802055700002402073700001802097700002002115700002402135856011602159 2025 eng d a0045-206800aDual inhibition of AXL and MER kinase: scope for lung and breast cancer therapeutics0 aDual inhibition of AXL and MER kinase scope for lung and breast  cSEP a1088240 v1643 a

Cancer cells use multiple survival pathways for continuous proliferation, survival, and growth. Recent anticancer drug discovery commonly focuses on a single target that maintains key cancer cell survival mechanisms, where typically, this is a cellular enzyme that inhibits DNA replication, inducing cell damage and apoptosis. Since drugs that act on a single target may be more susceptible to the development of resistance, the search for polypharmacotherapeutics is becoming increasingly popular to defeat drug-resistant cancer cells. Receptor tyrosine kinases (RTKs) family members, AXL and MER, have been identified as important cancer targets and found to be overexpressed and associated with various forms of cancers, such as lung and breast cancers. This review has focused on the dual inhibition of AXL and MER kinases as a strategy for treating lung and breast cancer. The roles of these two kinases in non-small cell lung cancer (NSCLC) are such that dual inhibition would be therapeutically complementary, with MER inhibition more fully blocking tumor growth while AXL inhibition encourages chemosensitivity. Hence, treatment strategies targeting both of these RTKs may be more effective and beneficial than singly targeted agents, and a dual AXL/MER inhibitor is a potential therapy for NSCLC along with breast cancer. This review highlights the preclinical and clinical development of dual AXL and MER kinase inhibitors as lung and breast cancer treatments and the prospects for their future progression.

10aAXL10aBreast cancer10aCancer therapy10aMER10aMulti-kinase inhibitors10aNSCLC targeted therapy1 aSathe, Balaji, Dashrath1 aKumari, Pratibha1 aKumar, Hemant1 aMane, Madhav, Shivaji1 aMudududdla, Ramesh1 aBaell, Jonathan1 aKumar, Roshan1 aSingh, Shareen1 aPawar, D., K.1 aKommi, Damodara, N.1 aBushi, Ganesh1 aPathak, Prateek1 aDwivedi, Ashish, R. uhttps://library.ncl.res.in/content/dual-inhibition-axl-and-mer-kinase-scope-lung-and-breast-cancer-therapeutics02198nas a2200253 4500008004100000022001400041245010700055210006900162260000800231300001100239490000800250520133700258653001801595653001801613653001901631653002301650100001901673700002301692700002001715700002301735700002301758700003201781856013101813 2025 eng d a1552-497300aGold nanorods (GNRs): a golden nano compass to navigate breast cancer by multimodal imaging approaches0 aGold nanorods GNRs a golden nano compass to navigate breast canc cFEB ae355430 v1133 a

The ongoing rise in the incidences of breast cancer cases has concerned medical and scientific personnel around the world. Adequate treatment of cancer predominantly relies on the pertinent diagnosis of the type of cancer as well as other molecular and cellular details at the initial stage only. Surprisingly, up till now, there is no single, self-reliant imaging modality that helps to systematically find out the anatomical and functional events taking place inside the body. This resulted in the advent of the multimodal imaging concept, which encompasses the integration of complementary imaging modalities by designing multimodal imaging probes. Gold nanorods (GNRs) are extremely popular and effective nanoparticles for multimodal bioimaging due to their unique properties. Researchers have designed varieties of stable and biocompatible GNR-based probes for targeted and nontargeted multimodal imaging of breast cancer. However, there is a lack of investigations on the in vivo fate and the toxicity of GNRs. Thus, their preclinical to clinical translation can be attained by comprehensively determining the in vivo fate and toxicity of GNRs. The review provides details about the GNRs-based nanoprobes fabricated so far for breast cancer imaging, which, by consequent studies, can be taken up to clinical usage.

10aBreast cancer10aGold nanorods10aimaging probes10aMultimodal Imaging1 aVarma, Sanjana1 aBamb, Aagam, Lalit1 aHaldar, Niladri1 aGajbhiye, Virendra1 aAmalnerkar, Dinesh1 aChaudhari, Bhushan, Pradosh uhttps://library.ncl.res.in/content/gold-nanorods-gnrs-golden-nano-compass-navigate-breast-cancer-multimodal-imaging-approaches02473nas a2200361 4500008004100000022001400041245019600055210006900251260000800320300001100328490000900339520127800348653000601626653000601632653001801638653001801656653002101674653001701695653002201712100002501734700001801759700003101777700001801808700001801826700001801844700001901862700002201881700002401903700001601927700002301943700002001966856012501986 2026 eng d a0022-286000aSynthesis, crystal structure, spectroscopic, DFT and molecular docking studies of Copper(II/I) complexes of 2-amino-5-allylthio-1,3,4-thiadiazole: Structural insights and cytotoxicity studies0 aSynthesis crystal structure spectroscopic DFT and molecular dock cNOV a1469180 v13753 a

Two novel copper complexes of 2-amino-5-allylthio-1,3,4-thiadiazole having the general formula [CuII(Thiaz)4Cl]Cl (1) and [CuI2(Thiaz)3](ClO4)2 (2) were synthesized under controlled conditions. The structural, electronic properties and thermal stability of the complexes were illustrated by various analytical techniques like single-crystal X-ray diffraction, elemental analysis, FT-IR, UV-Visible spectroscopy and TGA-DTA. The crystal structure of complex 1 exhibits a distorted square-pyramidal geometry around the Cu(II) center, whereas complex 2 shows a distorted tetrahedral geometry around the Cu(I) center. Density Functional Theory calculations provide an understanding of the localization of molecular orbitals, global reactivity descriptors and bioactivity profiling. In addition, in-silico docking showed stable interactions and high binding affinity of our complexes with key potential target proteins such as Estrogen Receptor Alpha (ER alpha), HER2 and EGFR, which are growth elevators of breast cancer tumors. In support of the in silico modelling, we have also illustrated the in vitro cytotoxicity of our thiadiazole complexes against the MCF-7 cell line, thereby providing scope to assess inhibitory (anticancer) activity and biocompatibility.

10a110a310a4-thiadiazole10aBreast cancer10acopper complexes10aCytotoxicity10aMolecular docking1 aTorambetov, Batirbay1 aAtashov, Aziz1 aLeslee, Denzil, Britto Chr1 aSlyvka, Yurii1 aSingh, Anupam1 aKumar, Rajesh1 aBharty, M., K.1 aGupta, Sushil, K.1 aKadirova, Shakhnoza1 aPradeep, S.1 aDastager, Syed, G.1 aGonnade, Rajesh uhttps://library.ncl.res.in/content/synthesis-crystal-structure-spectroscopic-dft-and-molecular-docking-studies-copperiii