Validation of a commercially available CAD-system for lung nodule detection and characterization using CT-scans.

OBJECTIVES: This study aims to externally validate a commercially available Computer-Aided Detection (CAD)-system for the automatic detection and characterization of solid, part-solid, and ground-glass lung nodules (LN) on CT scans. METHODS: This retrospective study encompasses 263 chest CT scans performed between January 2020 and December 2021 at a Dutch university hospital. All scans were read by a radiologist (R1) and compared with the initial radiology report. Conflicting scans were assessed by an adjudicating radiologist (R2). All scans were also processed by CAD. The standalone performance of CAD in terms of sensitivity and false-positive (FP)-rate for detection was calculated together with the sensitivity for characterization, including texture, calcification, speculation, and location. The R1's detection sensitivity was also assessed. RESULTS: A total of 183 true nodules were identified in 121 nodule-containing scans (142 non-nodule-containing scans), of which R1 identified 165/183 (90.2%). CAD detected 149 nodules, of which 12 were not identified by R1, achieving a sensitivity of 149/183 (81.4%) with an FP-rate of 49/121 (0.405). CAD's detection sensitivity for solid, part-solid, and ground-glass LNs was 82/94 (87.2%), 42/47 (89.4%), and 25/42 (59.5%), respectively. The classification accuracy for solid, part-solid, and ground-glass LNs was 81/82 (98.8%), 16/42 (38.1%), and 18/25 (72.0%), respectively. Additionally, CAD demonstrated overall classification accuracies of 137/149 (91.9%), 123/149 (82.6%), and 141/149 (94.6%) for calcification, spiculation, and location, respectively. CONCLUSIONS: Although the overall detection rate of this system slightly lags behind that of a radiologist, CAD is capable of detecting different LNs and thereby has the potential to enhance a reader's detection rate. While promising characterization performances are obtained, the tool's performance in terms of texture classification remains a subject of concern. CLINICAL RELEVANCE STATEMENT: Numerous lung nodule computer-aided detection-systems are commercially available, with some of them solely being externally validated based on their detection performance on solid nodules. We encourage researchers to assess performances by incorporating all relevant characteristics, including part-solid and ground-glass nodules. KEY POINTS: Few computer-aided detection (CAD) systems are externally validated for automatic detection and characterization of lung nodules. A detection sensitivity of 81.4% and an overall texture classification sensitivity of 77.2% were measured utilizing CAD. CAD has the potential to increase single reader detection rate, however, improvement in texture classification is required.

Ultrafast Excited-State Nonadiabatic Dynamics in Pt(II) Donor-Bridge-Acceptor Assemblies: A Quantum Approach for Optical Control.

The ultrafast nonadiabatic excited state dynamics of (PTZ-N-benzyl-acetylide) (trans-bis-trimethylphosphine) Pt(II) (acetylide-NDI-bis-methyl) 1, representative of a series of Pt(II) donor-bridge-acceptor assemblies experimentally studied by the Weinstein group, University of Sheffield, is investigated by means of wavepacket propagations based on the multiconfiguration time-dependent Hartree (MCTDH) method. On the basis of electronic structure data obtained at the time-dependent density functional theory (TD-DFT) level, the subpicosecond decay is simulated by solving an 11 electronic states multimode problem, up to 18 vibrational normal modes, including both spin-orbit coupling (SOC) and vibronic coupling. A careful analysis of the results, within the diabatic representation, provides the key features of the spin-vibronic mechanism at work in this complex, distinguishing between the spin-orbit and vibronically activated ultrafast processes within the excited states manifold. The knowledge of the key active normal modes that promote selectively the population of specific electronic excited states opens a route toward optical control by selectively exciting these modes in order to drive the associated nonadiabatic processes. Relevant simulations, over 2 ps, are proposed to assess the impact of these selective vibrational excitations on the branching ratio between the primary photoproducts, namely, bridge-acceptor charge-transfer (CT) and donor-acceptor charge-separated (CS) electronic states. Whereas the excitation of the localized acetylide bridge C≡C bond stretching does not modify drastically the population of the low-lying electronic states within the first two ps, vibrational excitation of the out-of-plane twisting motion of the N-benzyl group linked to the donor entity favors the population of the 1,3CS states at the expense of the lowest 1,3CT states. This quantum study opens the route to IR optical control experiments based on the specific alteration of vibrational normal modes that activate vibronic couplings between key electronic excited states. However, the presence of critical crossings along the PES channels associated with these normal modes and the role of concurrent SOC driven ultrafast transfers of population should not be underestimated.

Ruthenium Complexes of a Triphosphorus-Coordinating Pincer Ligand: Ru-P Ligand-Substituent Exchange Reactions Driven by Large Variations of Bond Energies.

The reaction of [(p-cymene)RuCl2]2 with the triphosphine ligand bis(2-di-tert-butylphosphinophenyl)phosphine (tBuPHPP) results in an unusual exchange reaction in which a chloride ligand and a phosphorus-bound H atom are exchanged ("H-P/Ru-Cl exchange") to give the (chlorophosphine)ruthenium hydride complex (tBuPClPP)RuHCl [1Cl-HCl; tBuPClPP = bis(2-di-tert-butylphosphinophenyl)chlorophosphine]. Density functional theory calculations indicate that the presumed initial product of metalation, (tBuPHPP)RuCl2 (1H-Cl2), undergoes an H-P/Ru-Cl exchange via sequential P-to-Ru α-H migration to give the intermediate (tBuPPP)RuHCl2, followed by Ru-to-P α-Cl migration to give the observed product 1Cl-HCl (crystallographically characterized). Dehydrochlorination of 1Cl-HCl under a H2 atmosphere gives (tBuPClPP)RuH4 (1Cl-H4), which then can undergo a second dehydrochlorination and addition of H2 to give (tBuPHPP)RuH4 (1H-H4). This reaction may proceed via the reverse of the intramolecular exchange by 1H-Cl2, i.e., loss of H2 from 1Cl-H4 to give 1Cl-H2, which could undergo Cl-P/Ru-H exchange to give (tBuPHPP)RuHCl (1H-HCl). Accordingly, the thermodynamics of Cl-P/Ru-H exchange are found to be highly dependent on the nature of the ancillary anionic ligand (H or Cl), which is not directly involved in the exchange. The origin of this thermodynamic dependence can be explained in terms of the high stability of complexes (RPXPP)RuHCl (X = H, Cl; R = Me, tBu), in which the hydride is approximately trans to a vacant coordination site and the central phosphine group is approximately trans to the weak-trans-influence chloride ligand. This conclusion has general implications for five-coordinate d6 complexes, both pincer- and nonpincer-ligated.

Spin-vibronic mechanism at work in a luminescent square-planar cyclometalated tridentate Pt(II) complex: absorption and ultrafast photophysics.

The absorption spectrum of [Pt(dpybMe)Cl] (dpyb = 2,6-di-(2-pyridyl)benzene), representative of luminescent halide-substituted tridentate cyclometalated square planar Pt(II) neutral complexes, has been revisited by means of non-adiabatic wavepacket quantum dynamics. The early photophysics has been investigated on the basis of four singlet and five triplet excited states, namely nineteen "spin-orbit states", coupled with both vibronic and spin-orbit couplings, and includes eighteen normal modes. It is shown that in-plane scissoring and rocking normal modes of the cyclometalated tridentate ligand are responsible for the vibronic structure observed at around 400 nm in the experimental spectrum of the complex. The ultrafast decay of [Pt(dpybMe)Cl], within 1 ps, follows a spin-vibronic mechanism governed by excited state electronic characters, spin-orbit, and active tuning mode interplay. Both spin-orbit coupling and Pt(II) coordination sphere stretching modes and in-plane scissoring/rocking of the cyclometalated ligand activate the ultrafast decay within 20 fs of absorption. At longer time-scales (>100 fs) an asynchronous stretching of the Pt-C and Pt-N bonds activates the depopulation of the upper "reservoir" electronic states to populate the two lowest luminescent T1 and T2 electronic states. The in-plane rocking motion of the ligand controls the T1/T2 population exchange which is equilibrated at about 1 ps. Stabilization of the upper non-radiative metal-centered (MC) states by out-of-plane ligand distortion of low frequency is not competitive with the ultrafast spin-vibronic mechanism discovered here for [Pt(dpybMe)Cl]. Modifying the Pt-C covalent bond position and rigidifying the cyclometalated ligand will have a dramatic influence on the spin-vibronic mechanism and consequently on the luminescence properties of this class of molecules.

Stochastic multi-configuration time-dependent Hartree for dissipative quantum dynamics with strong intramolecular coupling.

In this article, we explore the dissipation dynamics of a strongly coupled multidimensional system in contact with a Markovian bath, following a system-bath approach. We use in this endeavor the recently developed stochastic multi-configuration time-dependent Hartree approach within the Monte Carlo wave packet formalism [S. Mandal et al., J. Chem. Phys. 156, 094109 (2022)]. The method proved to yield thermalized ensembles of wave packets when intramolecular coupling is weak. To treat strongly coupled systems, new Lindblad dissipative operators are constructed as linear combinations of the system coordinates and associated momenta. These are obtained by a unitary transformation to a normal mode representation, which reduces intermode coupling up to second order. Additionally, we use combinations of generalized raising/lowering operators to enforce the Boltzmann distribution in the dissipation operators, which yield perfect thermalization in the harmonic limit. The two ansatz are tested using a model two-dimensional Hamiltonian, parameterized to disentangle the effects of intramolecular potential coupling, of strong mode mixing observed in Fermi resonances, and of anharmonicity.

Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator.

In this paper, multidimensional dissipative quantum dynamics is studied within a system-bath approach in the Markovian regime using a model Lindblad operator. We report on the implementation of a Monte Carlo wave packet algorithm in the Heidelberg version of the Multi-Configuration Time-Dependent Hartree (MCTDH) program package, which is henceforth extended to treat stochastic dissipative dynamics. The Lindblad operator is represented as a sum of products of one-dimensional operators. The new form of the operator is not restricted to the MCTDH formalism and could be used with other multidimensional quantum dynamical methods. As a benchmark system, a two-dimensional coupled oscillators model representing the internal stretch and the surface-molecule distance in the O2/Pt(111) system coupled to a Markovian bath of electron-hole-pairs is used. The simulations reveal the interplay between coherent intramolecular coupling due to anharmonic terms in the potential and incoherent relaxation due to coupling to an environment. It is found that thermalization of the system can be approximately achieved when the intramolecular coupling is weak.

Effect of surface temperature on quantum dynamics of H2 on Cu(111) using a chemically accurate potential energy surface.

The effect of surface atom vibrations on H2 scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state (v = 0, j = 0). We assume weakly correlated interactions between molecular degrees of freedom and surface modes through a Hartree product type wavefunction. While constructing the six-dimensional effective Hamiltonian, we employ (a) a chemically accurate potential energy surface according to the static corrugation model [M. Wijzenbroek and M. F. Somers, J. Chem. Phys. 137, 054703 (2012)]; (b) normal mode frequencies and displacement vectors calculated with different surface atom interaction potentials within a cluster approximation; and (c) initial state distributions for the vibrational modes according to Bose-Einstein probability factors. We carry out 6D quantum dynamics with the so-constructed effective Hamiltonian and analyze sticking and state-to-state scattering probabilities. The surface atom vibrations affect the chemisorption dynamics. The results show physically meaningful trends for both reaction and scattering probabilities compared to experimental and other theoretical results.

Emergence of cooperation and division of labor in the primitively eusocial wasp Ropalidia marginata.

In most primitively eusocial wasps new nests are initiated by a single female or by small groups of females. To study the emergence of division of labor (DOL) among the nest foundresses and to determine its possible effect on nest productivity we maintained newly eclosed females of Ropalidia marginata in small boxes with one, two, or three nestmate wasps of the same age per box. Only one wasp developed her ovaries and laid eggs in each box, while the other wasp(s) built the nest, brought food, and fed larvae, demonstrating the spontaneous emergence of reproductive DOL in the presence of more than one wasp. In nests with three wasps there was also a strong negative correlation between intranidal and extranidal work performed by the two nonreproductive workers, suggesting the spontaneous emergence of nonreproductive DOL; such nonreproductive DOL was absent in nests with two wasps. Both reproductive and nonreproductive DOL were modulated by dominance behavior (DB). In nests with two wasps the egg layer showed significantly more DB than the non-egg layer before nest initiation; in nests with three wasps queens showed significantly more DB than intranidal workers, which in turn showed significantly more DB than extranidal workers. Productivities of nests (as measured by total brood on the day of eclosion of the first adult) initiated by one or two wasps were not different from each other but were significantly lower than that of three wasps. Thus, nonreproductive DOL, and not merely reproductive DOL, is necessary for increase in productivity.

Getting older, getting smarter: ontogeny of foraging behaviour in the tropical social wasp Ropalidia marginata.

Desert ants and honey bees start foraging when they are a few days old, and subsequently increase their foraging effort and the amount of foraged food. This could be an optimal strategy for scavenger/gatherer animals inhabiting landscapes with fewer features. However, animals inhabiting cluttered landscapes, especially predatory animals, may require substantial familiarity with foraging landscapes to forage efficiently. They may acquire such spatial familiarity with increasing age/experience, and eventually reduce their foraging effort without compromising on foraging success/efficiency. To check whether this holds for the individually foraging predatory tropical paper-wasp Ropalidia marginata, we recorded the number and duration of all foraging trips, the identity of foraged materials, and the directions of outbound and inbound flights (with respect to the nest) of known-age wasps for three consecutive days from three naturally occurring colonies; thus, we measured behavioural profiles of wasps of various ages, and not from the same wasp throughout its lifespan. Wasps increased their foraging duration rapidly until about 4 weeks of age, during which they rarely brought food, although some wasps brought building material and water. Thereafter, their foraging duration started decreasing. Nevertheless, their foraging success/efficiency in bringing food kept on increasing. With age, wasps developed individual directional preferences for outbound and inbound flights, indicating the development of spatial memory for rewarding sites. Also, the angular difference between their outbound and subsequent inbound flights gradually increased, indicating older wasps may have followed tortuous foraging routes. High investment in early life to acquire familiarity with foraging landscapes and using that later to perform efficient foraging could be an optimal strategy for individually foraging animals inhabiting feature-rich landscapes.

Cooperative defence operates by social modulation of biogenic amine levels in the honey bee brain.

The defence of a society often requires that some specialized members coordinate to repel a threat at personal risk. This is especially true for honey bee guards, which defend the hive and may sacrifice their lives upon stinging. Central to this cooperative defensive response is the sting alarm pheromone, which has isoamyl acetate (IAA) as its main component. Although this defensive behaviour has been well described, the neural mechanisms triggered by IAA to coordinate stinging have long remained unknown. Here we show that IAA upregulates brain levels of serotonin and dopamine, thereby increasing the likelihood of an individual bee to attack and sting. Pharmacological enhancement of the levels of both amines induces higher defensive responsiveness, while decreasing them via antagonists decreases stinging. Our results thus uncover the neural mechanism by which an alarm pheromone recruits individuals to attack and repel a threat, and suggest that the alarm pheromone of honey bees acts on their response threshold rather than as a direct trigger.

Current indirect fitness and future direct fitness are not incompatible.

In primitively eusocial insects, many individuals function as workers despite being capable of independent reproduction. Such altruistic behaviour is usually explained by the argument that workers gain indirect fitness by helping close genetic relatives. The focus on indirect fitness has left open the question of whether workers are also capable of getting direct fitness in the future in spite of working towards indirect fitness in the present. To investigate this question, we recorded behavioural profiles of all wasps on six naturally occurring nests of Ropalidia marginata, and then isolated all wasps in individual plastic boxes, giving them an opportunity to initiate nests and lay eggs. We found that 41% of the wasps successfully did so. Compared to those that failed to initiate nests, those that did were significantly younger, had significantly higher frequency of self-feeding behaviour on their parent nests but were not different in the levels of work performed in the parent nests. Thus ageing and poor feeding, rather than working for their colonies, constrain individuals for future independent reproduction. Hence, future direct fitness and present work towards gaining indirect fitness are not incompatible, making it easier for worker behaviour to be selected by kin selection or multilevel selection.

Homing in a tropical social wasp: role of spatial familiarity, motivation and age.

We captured foragers of the tropical social wasp Ropalidia marginata from their nests and displaced them at different distances and directions. Wasps displaced within their probable foraging grounds returned to their nests on the day of release although they oriented randomly upon release; however, wasps fed before release returned sooner, displaying nest-ward orientation. When displaced to places far from their nests, thus expected to be unfamiliar, only a third returned on the day of release showing nest-ward orientation; others oriented randomly and either returned on subsequent days or never. When confined within mosquito-net tents since eclosion and later released to places close to their nests (but unfamiliar), even fed wasps oriented randomly, and only older wasps returned, taking longer time. Thus, contrary to insects inhabiting less-featured landscapes, R. marginata foragers appear to have thorough familiarity with their foraging grounds that enables them to orient and home efficiently after passive displacement. Their initial orientation is, however, determined by an interaction of the information acquired from surrounding landscape and their physiological motivation. With age, they develop skills to home from unfamiliar places. Homing behaviour in insects appears to be influenced by evolutionarily conserved mechanisms and the landscape in which they have evolved.

Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach.

The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H3+ system (11A', 21A', and 31A') using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D+ + H2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H3+. We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

Homing abilities of the tropical primitively eusocial paper wasp Ropalidia marginata.

Compared to our extensive knowledge about the navigation and homing abilities of ants and bees, we know rather little about these phenomena in social wasps. Here, we report the homing abilities of the tropical primitively eusocial wasp Ropalidia marginata and the factors that affect their homing success. To determine from how far these wasps can return to their nests, we transported foragers blindfold and released them at gradually increasing distances from their nests in four cardinal directions. Their homing success was determined by checking their presence on their nests on three consecutive nights. All foragers (56 individuals, 115 releases) returned back from an area of 0.73 ± 0.25 km(2) on the day of release (minimal homing area), whereas 83.8 % of the foragers (217 individuals, 420 releases) returned when we enlarged the area of release to 6.22 ± 0.66 km(2) around their nests (maximal homing area). Of 66 releases, no wasps returned from beyond the maximal homing area. The minimal homing area might be familiar to the foragers because they probably routinely forage in this area and the maximal homing area represents the maximum distances from which the wasps are capable of returning to their nests, with or without familiarity.

Shape reconstruction of axisymmetric Taylor bubbles using conductivity probes through a scheme of combined experiment and theory.

A simple measurement scheme is proposed to reconstruct the geometry of an axisymmetric void propagating through a conducting liquid using a pair of parallel wire conductivity probes. An experimental study allows for obtaining the time variation of the resistance of the film surrounding the void. Analytical modeling and numerical simulation has been adopted to correlate the resistance between the wire electrodes and the film thickness. Finally, the shape of the void can be estimated by combining the predicted resistance-film thickness relationship and the measured time variation of resistance. For validation, this scheme has been used to reconstruct the shape of a rising Taylor bubble. There is a fair match between the reconstructed shape of the bubble and its photographic image. The probable errors in the measurement scheme have been discussed and assessed mathematically.

Atypical features of nanophthalmic macula--a spectral domain OCT study.

BACKGROUND: To report atypical features on Spectral domain optical coherence tomography (SD-OCT) in a case of non-familial pure adult nanophthalmos. CASE PRESENTATION: A 39 year old male hyperope was found to have biometric and fundus findings typical of nanophthalmos. The additional atypical features included serous pigment epithelial detachment (PED) in right eye and a cuff of subretinal fluid with underlying yellow deposits along superotemporal arcade in the left eye. Fundus flourescein angiogram showed hyperfluorescence due to window defect, dye pooling due to serous PED in right eye and leak superior to disc in right eye and superotemporally in left eye. Cirrus-SD OCT horizontal line scan passing through the fovea showed extensive inner limiting membrane corrugations causing distorted foveal contour in both eyes. A large juxtafoveal serous PED and a small extrafoval PED were seen with folds in the retinal pigment epithelium (RPE)-choriocapillary layer in the right eye. CONCLUSION: Structural disruptions in the RPE-choriocapillary complex in the form of folds or juxtafoveal serous PED and RPE folds can be atypical features of nanophthalmic macula better discerned on high resolution OCT.

Dynamics of cooperative excavation in ant and robot collectives.

The solution of complex problems by the collective action of simple agents in both biologically evolved and synthetically engineered systems involves cooperative action. Understanding the resulting emergent solutions requires integrating across the organismal behavior of many individuals. Here, we investigate an ecologically relevant collective task in black carpenter ants Camponotus pennsylvanicus: excavation of a soft, erodible confining corral. These ants show a transition from individual exploratory excavation at random locations to spatially localized collective exploitative excavation and escape from the corral. Agent-based simulations and a minimal continuum theory that coarse-grains over individual actions and considers their integrated influence on the environment leads to the emergence of an effective phase space of behaviors, characterized in terms of excavation strength and cooperation intensity. To test the theory over the range of both observed and predicted behaviors, we use custom-built robots (RAnts) that respond to stimuli to characterize the phase space of emergence (and failure) of cooperative excavation. Tuning the amount of cooperation between RAnts, allows us to vary the efficiency of excavation and synthetically generate the entire range of macroscopic phases predicted by our theory. Overall, our approach shows how the cooperative completion of tasks can arise from simple rules that involve the interaction of agents with a dynamically changing environment that serves as both an enabler and a modulator of behavior.

Zinc-Catalysed Hydroboration of Terminal and Internal Alkynes.

A regioselective hydroboration of alkynes has been developed by using commercially available zinc triflate as a catalyst, in the presence of catalytic amount of NaBHEt3 . The reaction tolerates a wide range of terminal alkynes having several synthetically useful functional groups and proceeds regioselectively to furnish hydroborated products in moderate to excellent yields. This system shows moderate chemoselectivity towards terminal C≡C bond over terminal and internal C=C bond and internal C≡C bond.

Lewis acid catalysis: regioselective hydroboration of alkynes and alkenes promoted by scandium triflate.

The first commercially available scandium-catalysed selective hydroboration of alkynes and alkenes with HBpin (pin = OC-Me2CMe2O) in the presence of a catalytic amount of NaHBEt3 has been developed. This protocol can be applicable to a wide range of substrates including aromatic, aliphatic with cyclic and acyclic side chains, and heteroaryl systems with broad functional-group compatibility. Mechanistic studies revealed that the reaction occurs in a syn fashion via the σ-bond metathesis between the alkenyl scandium species and HBpin.

Rationally Developed Metallogelators Derived from Pyridyl Derivatives of NSAIDs Displaying Anti-Inflammatory and Anticancer Activities.

Metal-ligand coordination involving hydrogen-bond-functionalized ligands was employed rationally to get an easy access to a series of metallogelators derived from 3-pyridyl derivatives of nonsteroidal anti-inflammatory drugs [e.g., ibuprofen, sulindac, and flurbiprofen designated as 3-pyIBU, 3-pySUL, and 3-pyFLR, respectively] and biogenic metal centers [Zn(II), Cu(II), Mn(II), and Ag(I)]. A total of 13 metallogels (MG1-MG13) were obtained by allowing the ligands and the metal salts to react in dimethyl sulfoxide (DMSO)/water at room temperature. A slightly different solvent system (DMSO/water/MeOH) afforded four crystalline coordination complexes of 3-pyIBU, namely, [{Cu(3-pyIBU)4(DMSO)2}(NO3)2] (CC1), [{Ag(3-pyIBU)2}(BF4)] (CC2), [{Ag(3-pyIBU)2}(ClO4)] (CC3), and [{Cu(3-pyIBU)4(CH3OH)2}(OTf)] (CC4), which were fully characterized by single-crystal X-ray diffraction. However, none of these coordination complexes produced metallogels-the results corroborated well with the rationale, based on which the metallogelators were obtained. Two selected metallogels (MG3 and MG9) could be leached out from the corresponding metallogels to the bulk solvent to the extent of 51 and 59%, respectively after 24 h of incubation at 37 °C, indicating their plausible use in topical application. Moreover, one of the selected metallogelators, i.e., MG9, displayed anti-inflammatory response and was able to inhibit the migration of highly aggressive human breast cancer cells MDA-MB-231, suggesting its plausible use as anticancer agent.