Polar Solvents Research Articles

Classical Simulations on Quantum Computers: Interface-Driven Peptide Folding on Simulated Membrane Surfaces

Background:Antimicrobial peptides (AMPs) are crucial in the fight against infections and play significant roles in various health contexts, including cancer, autoimmune diseases, and aging. A key aspect of AMP functionality is their selective interaction with pathogen membranes, which often exhibit altered lipid compositions. These interactions are thought to induce a conformational shift in AMPs from random coil to alpha-helical structures, essential for their lytic activity. Traditional computational approaches have faced challenges in accurately modeling these structural changes, especially in membrane environments, thereby opening and opportunity for more advanced approaches. Method:This study extends an existing quantum computing algorithm, initially designed for peptide folding simulations in homogeneous environments, to address the complexities of AMP interactions at interfaces. Our approach enables the prediction of the optimal conformation of peptides located in the transition region between hydrophilic and hydrophobic phases, resembling lipid membranes. The new method was tested on three 10-amino-acid-long peptides, each characterized by distinct hydrophobic, hydrophilic, or amphipathic properties, across different media and at interfaces between solvents of different polarity. Results:The developed method successfully modeled the structure of the peptides without increasing the number of qubits required compared to simulations in homogeneous media, making it more feasible with current quantum computing resources. Despite the current limitations in computational power and qubit availability, the findings demonstrate the significant potential of quantum computing in accurately characterizing complex biomolecular processes, particularly AMP folding at membrane models. Conclusions:This research highlights the promising applications of quantum computing in biomolecular simulations, paving the way for future advancements in the development of novel therapeutic agents. We aim to offer a new perspective on enhancing the accuracy and applicability of biomolecular simulations in the context of AMP interactions with membrane models.

Facile synthesis and tunable fluorescent properties of a new D-π-A isocoumarin: Applications in encryption and OLED technology

A facile synthesis of a new D-π-A isocoumarin (ICP-NH2) with only two steps under mild conditions through O-acylation/Wittig/reduction reaction has been established. The readily accessible phosphonium salt precursor 1 and 4-nitrobenzoyl chloride 2 produced intermediate ICP-NO2 in the presence of triethylamine. Subsequently, ICP-NO2 underwent conversion to ICP-NH2 through the reduction of stannous dichloride. ICP-NH2 exhibits enhanced fluorescence overcoming the photo-induced electron transfer (PET) process in ICP-NO2. ICP-NH2 demonstrates a significant change in fluorescence from blue to green in various polar solvents, and DFT analysis confirmed that its solvatochromism is attributed to intramolecular charge transfer (ICT) effect. ICP-NH2 undergoes noticeable acidochromism based on reversible protonation and deprotonation reactions with TFA and TEA, leading to periodic changes in fluorescence from green to dark blue. This phenomenon can be utilized in designing reusable encryption technology. Additionally, ICP-NH2 can be employed in the fabrication of a cyan green OLED device.

Facile heterolytic bond splitting of molecular chlorine upon reactions with Lewis bases: Comparison with ICl and I2

AbstractFormation of molecular complexes and subsequent heterolytic halogen‐halogen bond splitting upon reactions of molecular Cl2 with nitrogen‐containing Lewis bases (LB) are computationally studied at M06‐2X/def2‐TZVPD and for selected compounds at CCSD(T)/aug‐cc‐pvtz//CCSD/aug‐cc‐pvtz levels of theory. Obtained results are compared with data for ICl and I2 molecules. Reaction pathways indicate, that in case of Cl2∙LB complexes the activation energies for the heterolytic Cl‐Cl bond splitting are lower than the activation energies of the homolytic splitting of Cl2 molecule into chlorine radicals. The heterolytic halogen splitting of molecular complexes of X2∙Py with formation of [XPy2]+… contact ion pairs in the gas phase is slightly endothermic in case of Cl2 and I2, but slightly exothermic in the case of ICl. Formation of {[ClPy2]+…}2 dimers makes the overall process exothermic. Taking into account that polar solvents favor ionic species, generation of donor‐stabilized Cl+ in the presence of the Lewis bases is expected to be favorable. Thus, in polar solvents the oxidation pathway via donor‐stabilized Cl+ species is viable alternative to the homolytic Cl‐Cl bond breaking.

Synthesis and Stabilization of Highly Reactive Haloacetylium Ions.

The reactions of selected haloacetyl fluorides with the strong Lewis acids AsF5 and SbF5 were investigated in the aprotic solvent SO2ClF. Depending on the stoichiometric ratio of AsF5 or SbF5 and the haloacetyl fluorides, either O-coordinated adducts or the respective haloacetylium ions were isolated as solids. The compounds were characterized by low-temperature vibrational spectroscopy and single-crystal X-ray diffraction. [CClH2CO][Sb2F11] and [CH2FCO][Sb2F11] crystallize in the monoclinic space group P21 with two formula units per unit cell. The reactivity of the haloacetyl fluorides under Lewis acidic conditions is discussed based on quantum chemical calculations of fluoride ion affinities on the BP/def2SVPP level of theory. The haloacetylium ions are stabilized in the solid-state phase by intermolecular C···F contacts and electron donation of the fluorine ligands of the anions as well as intramolecular hyperconjugation.

Dithieno[3,2-b; 2',3'-f]phosphepinium-Based Near-Infrared Fluorophores: px-π* Conjugation Inherent to Seven-Membered Phosphacycles.

Positively charged phosphorus-containing heterocycles are characteristic core skeletons for functional molecules. While various phosphonium-containing five- or six-membered-ring compounds have been reported, the seven-membered-ring phosphepinium have not been fully studied yet. In this study, dithieno[3,2-b; 2',3'-f]phosphepinium ions containing electron-donating aminophenyl groups were synthesized. An X-ray crystallographic analysis of the resulting donor-acceptor-donor dyes revealed a bent conformation of the central seven-membered ring. These compounds exhibit fluorescence in the near-infrared region with a bathochromic shift of ca. 70 nm compared to a phosphepine oxide congener and a large Stokes shift. High fluorescence quantum yields were obtained even in polar solvents due to the suppression of the nonradiative decay process. A theoretical study revealed that the phosphepinium skeleton is highly electron-accepting owing to the orbital interaction between a px orbital of the phosphonium moiety and a π* orbital of the 1,3,5-hexatriene moiety. Due to the lower-lying px orbital in the phosphonium moiety compared to that of the phosphine oxide and the bent conformation of the seven-membered ring, the phosphepinium ring permits effective px-π* conjugation. A large structural relaxation with a contribution of a quinoidal resonance structure is suggested in the excited state, which should be responsible for the bright emission with a large Stokes shift.

Effect of Ag2O nanoparticles on the excited state dipole moment of a novel BMNFC molecules through solvatochromic shift method

We experimentally determined the ground and excited state dipole moments of BMNFC (5-bromo-N’-[(Z)-(4-methoxyphenyl)methylidene]naptho[2,1-b]furan-2-carbohydrazide) dye using the solvatochromic shift method and various solvatochromic correlations, including Lippert’s, Bakhshiev’s, Kawski-Chamma-Viallet’s, and solvent polarity equations. We employed the B3LYP/6-311G (d) level of theory to calculate the HOMO, LUMO, and MESP. In this study, we synthesized Ag2O nanoparticles using a quick and cost-effective chemical reduction method. Then, we used carboxymethylcellulose (CMC) as a capping agent. We studied the size, shape, and composition of these nanoparticles using a variety of analytical techniques. Transmission electron microscopy (TEM) analysis revealed a spherical morphology with an average diameter of 17 nm. The results show that adding Ag2O nanoparticles to BMNFC molecules changes their symmetric charge distribution, which in turn enhances their dipole moment. Molecules of enhanced dipole moment have attractive features in biomedical applications. Each molecule’s symmetry point group determines the extent to which nanoparticles affect the BMNFC molecule.

Spectral-luminescence properties of PV corrolazines with axial alkoxide ligands

New phosphorus(V) complexes of octaphenyl substituted tetrapyrazinocorrolazines (TPyzCA) containing in the axial positions alkoxide ligands [TPyzCAP(OC2H4X)2] (X = Pr, NMe2, OH) were synthesized using the one-pot procedure and effect of acid on their spectral luminescence and photochemical properties was studied. The presence of fused pyrazine rings increases the ability to bind axial ligands compared to benzo-fused corrolazine (TBzCA). Excited state properties are strongly dependent on the solvation effects. The effect of excited state quenching by photoinduced electron transfer is observed only for the dimethylaminoethoxide complex of TPyzCA in polar solvents, like THF or DMSO. Still, it is absent in dichloromethane, toluene, and for TBzCA derivatives. The hydroxyethoxide complex of TPyzCA and dimethylaminoethoxide complex of TBzCA exhibit efficient fluorescence and high singlet oxygen generation ability in DMSO solution.

Kamlet-Taft parameters of solvents and their relationship with methylation of hydroxy group by Ag2O

We measured the effects of Kamlet-Taft parameters on methylation of hydroxy group of N-(2-hydroxyethyl) phthalimide by Ag2O. Optimization of methylation was done by tuning the solvents, mixtures of solvents, temperature, and concentrations of primary materials (methyl iodide, methyl-d3 iodide, Ag2O). Solvents had the most effective roles on methylation by Ag2O. Although methylation did not work in polar solvents such as DMF and acetonitrile, it was successful in non-polar solvents (n-heptane, n-hexane, n-pentane, and cyclohexane). Despite using hydrocarbons was favoured for methylation, adding chloroform as a co-solvent significantly improved the yield of the reaction while using less amount of Ag2O. Kamlet-Taft parameters showed the polarizability of the solvent was the most important parameter which controlled the methylation by Ag2O.As a minor goal, subsequently, this reaction was followed by hydrolysis of N-(deuterated 2-methoxyethyl) phthalimide to prepare deuterated 2-methoxyethylamine and the target urea derivative, MTU: N-{2-[(D3) methyloxy] ethyl}-N’-1,2,3-thiadiazol-5-ylurea. Deuterium-labelled MTU will be used for isotope tracing in plant cells to shed more light on MTU localization and mode of action in plants. NMR, UV–vis, IR spectroscopies, and mass spectrometry were used to confirm the structures.

Elucidating the Photophysics and Nonlinear Optical Properties of a Novel Azo Prototype for Possible Photonic Applications: A Quantum Chemical Analysis.

The photophysics and nonlinear optical responses of a novel nitrothiazol-methoxyphenol molecule were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods with the polarizable continuum model to take the solvent effect into account. Special attention is paid to the description of the lowest absorption band, characterized as a strong π → π* state in the visible region of the spectrum. The TD-DFT emission spectrum analysis reveals a significant Stokes shift of more than 120 nm for the π → π* state in gas phase condition. The results show a great influence of the solvent polarity on the nonlinear optical (NLO) response of the molecule. Specifically, the second harmonic generation hyperpolarizability β(-2ω; ω, ω) shows a large variation from gas to aqueous solvent (82 × 10-30 to 162 × 10-30 esu), exhibiting notably higher values than those reported for standard compounds such as urea (0.34 × 10-30 esu) and p-nitroaniline (6.42 × 10-30 esu). Furthermore, a two-photon absorption analysis indicates a large cross-section (δ2PA = 77 GM) with superior performance compared to several dyes. These results make the molecule quite interesting for nonlinear optics.

Theoretical Insight into the Fluorescence Spectral Tuning Mechanism: A Case Study of Flavin-Dependent Bacterial Luciferase.

Bioluminescence of bacteria is widely applied in biological imaging, environmental toxicant detection, and many other situations. Understanding the spectral tuning mechanism not only helps explain the diversity of colors observed in nature but also provides principles for bioengineering new color variants for practical applications. In this study, time-dependent density functional theory (TD-DFT) and quantum mechanics and molecular mechanics (QM/MM) calculations have been employed to understand the fluorescence spectral tuning mechanism of bacterial luciferase with a focus on the electrostatic effect. The spectrum can be tuned by both a homogeneous dielectric environment and oriented external electric fields (OEEFs). Increasing the solvent polarity leads to a redshift of the fluorescence emission maximum, λF, accompanied by a substantial increase in density. In contrast, applying an OEEF along the long axis of the isoalloxazine ring (X-axis) leads to a significant red- or blue-shift in λF, depending on the direction of the OEEF, yet with much smaller changes in intensity. The effect of polar solvents is directionless, and the red-shifts can be attributed to the larger dipole moment of the S1 state compared with that of the S0 state. However, the effect of OEEFs directly correlates with the difference dipole moment between the S1 and S0 states, which is directional and is determined by the charge redistribution upon deexcitation. Moreover, the electrostatic effect of bacterial luciferase is in line with the presence of an internal electric field (IEF) pointing in the negative X direction. Finally, the key residues that contribute to this IEF and strategies for modulating the spectrum through site-directed point mutations are discussed.

Chemically Separable Co(II) Spin-State Isomers.

The phenomenon of spin crossover involves coordination complexes with switchable spin states. This spin state change is accompanied by significant geometric changes such that low and high spin forms of a complex are distinct isomers that exist in equilibrium with one another. Typically, spin-state isomers interconvert rapidly and are similar enough in polarity to prevent their independent separation and isolation. We report here the first example, to our knowledge, of cobalt(II) spin-state isomers that can be physically separated. The reaction of Mo2(dpa)4 (dpa = 2,2'-dipyridylamide) with CoBr2 produces a mixture of two heterometallic compounds with a linear, metal-metal-bonded Mo[Formula: see text]Mo-Co chain. The complexes, SC-[BrMo2(dpa)4Co]Br (SC-2) and HS-[BrMo2(dpa)4CoBr] (HS-2), have identical compositions (Mo2Co(dpa)4Br2) but different ground spin states and coordination geometries of the Co(II) ion. In the solid state, SC-2 undergoes incomplete spin crossover from an S = 1/2 state to an S = 3/2 state, and HS-2 has a high spin, S = 3/2, ground state, as confirmed by SQUID magnetometry and EPR spectroscopy. Crystallographic analyses of SC-2 and HS-2 show that SC-2 has an elongated Co-Br distance relative to HS-2 and is best described as the salt [BrMo2(dpa)4Co]Br. This limits SC-2's solubility in nonpolar solvents and allows for the physical separation of the two isomers. Solution studies of SC-2 and HS-2 indicate that SC-2 and HS-2 interconvert slowly relative to the NMR time scale. Additional solution-state EPR and UV-vis absorption measurements demonstrate that the choice of solvent polarity determines the predominant isomer present in solution.

Solvatochromic and biological studies of new meso-benzodioxole-BODIPY-2-Schiff dye

This paper focuses on solvatochromic studies of a new synthesised BODIPY dye with piperonal and ortho-hydroxy aryl Schiff base substituents (BD-2-Schiff). The studied dye has been analysed by spectroscopic and computational techniques to have a deep insight into the impact of the solvents’ polarity and the specific interactions on the dye characteristics. The synthesized dye turns to be sensitive to external specific interactions, caused by protic solvents and acid, which change spectral characteristics of BODIPY-2-Schiff. The calculations by the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT) have been accomplished for the interpretation of the obtained experimental results. The synthesized dye has been evaluated as a photosensitizer for the light induced inactivation of Staphylococcus aureus (S. aureus) and Acinetobacter baumannii (A. baumannii). The synthesized BODIPY dye has shown a significant photocidal activity (above 90 %) against these pathogenic bacteria at low microgram concentrations and excitation with low doses of visible light (0.72 J/cm2; λ = 519 nm).

Stability and photophysical study of bright day light fluorescent material and its fabrication in laser patterning and LED application

Developing aggregation-induced emission (AIE) active highly visible fluorescent dyes is of great importance because of its numerous applications. We have successfully developed and synthesized two novel napthalimide based molecules PU1 and PU2, that exhibit bright greenish yellow in day light and vivid green emission when exposed to UV light. Compounds PU1 and PU2 exhibit variable emission behavior at different solvent polarities. Upon raising the solvent polarity from ether to DMF, emission maxima of PU1 and PU2 underwent a bathochromic shift. Additionally, compounds PU1 and PU2 show signs of AIE, which cause a restriction in intramolecular mobility. A distinct self-assembled structure was generated at 30 % aqueous DMF solution following aggregation, as demonstrated by experiments using dynamic light scattering and field emission scanning electron microscopy. Compounds PU1 and PU2 have been blended with poly(urethane) to develop a polymeric film. Tensile strain studies, and TGA, DSC analyses were used to examine the thermal/mechanical stability of PU films. The photostability of PU1 and PU2 in both solution and polymeric film was examined using a 5-h UV-beam irradiation. Furthermore, in the presence of trifluoroacetic acid, the blended polymeric film and 365 nm LED light coated material exhibits distinct colorimetric and fluorimetric transformations. Finally, laser-induced periodic surface structure (LIPSS) pattern processing on PU1 coated substrates can be extended for optical applications.

Proton Conduction via Water and Ammonia Coordinated Metal Cationic Species in MOF and MHOF Platforms.

Although metal-organic frameworks (MOFs) and metalo hydrogen-bonded organic frameworks (MHOFs) are designed as promising solid-state proton conductors by incorporating various protonic species intrinsically or extrinsically, design and development of such materials by employing the concept of proton conduction through coordinated polar protic solvent is largely unexplored. Herein, we have constructed two proton-conducting materials having different solvent coordinated metal cationic species: In-H2O-MOF, ({[In(H2O)6][In3(Pzdc)6]·15H2O}n; H2Pzdc: pyrazine-2,3-dicarboxylic acid) with coordinated water molecules from hexaaquaindium cationic species, and MHOF-4, ([{Co(NH3)6}2(2,6-NDS)2(H2O)2]n; 2,6-H2NDS: 2,6-naphthalenedisulfonic acid) with coordinated ammonia from hexaammoniacobalt cationic species. Interestingly, higher proton conductivity was achieved for In-H2O-MOF (1.5 × 10-5 S cm-1) than MHOF-4 (6.3 × 10-6 S cm-1) under the extreme conditions (80 ºC and 95% RH), which could be attributed to enhanced acidity of coordinated water molecules having much lower pKa value than that of coordinated ammonia. Greater charge polarization on hydrogen atoms of In3+-coordinated water molecules than that of Co2+-coordinated ammonia led to the high conductivity of In-H2O-MOF, as evident by quantum chemical studies. Such a comparative study on metal-coordinated protic polar solvents in achieving proton conduction in crystalline solids is yet to be made.

Dielectric‐Controlled Ultrafast Twisted Intramolecular Charge‐Transfer VS trans to cis Isomerization Pathways in a Push‐Pull Stilbene: Global Analysis Perspectives

We explore excited‐state dynamics of 4,4’‐dimethylaminonitrostilbene (DNS), a push‐pull stilbene, undergoing twisted intramolecular charge transfer and/or trans to cis isomerization, which is dependent on solvent polarity. We show how global analysis of femtosecond pump/broadband‐probe data aids in elucidating the involvement of interconverting conformers and/or isomers, often unexplored in single‐wavelength kinetic analysis.

Novel Cu(II) and Zn(II) Nanocomplexes Based on 5,6‐Diphenyl‐1,2,4‐Triazine: Preparation, Spectroscopic, TD‐DFT Calculations, Molecular Docking and Solvatochromic Studies

ABSTRACTThe reaction between 2‐hydroxy‐1‐naphthaldehyde and 3‐hydrazino‐5,6‐diphenyl‐1,2,4‐triazine produced a novel hydrazone ligand (DTHMN), which reacted with Cu(II) and Zn(II) metal ion in molar ratio 1:1, giving octahedral Cu(II)‐DTHMN and tetrahedral Zn(II)‐DTHMN nanosized complexes. The structural geometries have been elucidated on the basis of elemental analysis, nuclear magnetic resonance, infrared, electronic, and electron spin resonance spectra, and magnetic and molar conductance measurements as well as x‐ray diffraction and thermal analysis. TEM analysis showed that Zn(II)‐DTHMN complex has nano‐rode morphology shape. On the other hand, Cu(II)‐DTHMN has sphere shape within nanodomain. The DTHMN ligand exhibits ONN chelating sites through N‐triazine ring, azomethine nitrogen, and deprotonated OH group, forming the mononuclear metal complexes. The synthesized compounds showed a distinct solvatochromic behavior in different polar solvents. A bathochromic alteration is observed when moving from less to high polar solvents, indicating strong solute–solvent interactions accompanied by intramolecular charge transfer (ICT). The ground and excited state dipole moments of these compounds were determined experimentally by solvatochromic shift method using Bilot–Kawski, Lippert–Mataga, Bakhshiev, and Kawski–Chamma–Viallet functions and a microscopic Reichardt's solvent polarity parameter (ETN). The dipole moment is increased significantly upon excitation referring to stabilizing the excited species includes n–π* transition by polarity of solvent. The experimental results are generally consistent with those values obtained by B3LYP/GENECP method at 6‐311G(d,p) basis set for C, H, N, and O atoms and SDD (Stuttgart/Dresden) basis set for the metal atoms. The compounds were tested for antimicrobial efficiency against Gram‐positive bacteria, Gram‐negative bacteria, and fungus strain. Finally, molecular docking was used to study the interactions between donors (the current compounds) and receptors FabH–CoA complex (PDB code: 1HNJ).

Novel pyrimidine-anthraquinone dyes: Design, synthesis, textile applications & their computational SAR analysis

The integration of functional textiles production approach, correlated with organic synthesis and computational elaboration of synthesized anthraquinone-based pyrimidine dyes, makes a significant contribution in multidisciplinary research. The central focus of this project is the production of multipurpose chemical moieties, addressing the current imperative to reduce the human consumption and mitigate the depletion of natural resources by employing cost-effective methods. The present study is focused to synthesize some new molecules as dyes having antibacterial and UV-protection ability. These synthesized dyes were characterized by UV, FT-IR, 1H NMR, 13C NMR spectroscopic analysis that confirmed the structures of targeted molecules. These targeted dyes were applied to fabric and their colorfastness properties were checked according to ISO recommended procedures. The fastness results supported efficient fixation and fading resistance. The Ultraviolet Protection Factor (UPF) studies were conducted to measure the UV-protection ability of the dyed fabric. Furthermore, antibacterial ability of dyes was also checked, and experimental results were compared through molecular docking study. Dyes were screened for their absorbance under solvents of different polarity, and these were further analyzed by TD-DFT and DFT analysis.

Sulfur Fluoride Exchange Enabled Polysufate Adsorbents: Flexible Group Embedded in Polymer Backbone Regulation Strategy for Organic Solvent Removal from Water.

Removal of organic solvents (such as chloroform, toluene, etc.) in trace amounts using adsorbents from water is a challenge due to their low removal efficiencies and poor selectivities. Herein, four polysulfates (P1-P4) with different flexible group embedded backbones were synthesized via a sulfur fluoride exchange (SuFEx) reaction, and their swelling behaviors in organic solvents were investigated. P1 with a flexible ethyl group on its backbone can selectively swell in aprotic organic solvents with medium and high polarities about 30-fold its original weight, which is much higher than that of P4 with rigid benzene on its backbone. Moreover, molecular dynamic (MD) simulation results showed that the swelling mechanism could be put down to the electrostatic and van der Waals forces between the polysulfates and organic solvents. Surprisingly, the polysulfates can be used to remove chloroform and toluene from water with removal efficiencies of up to 99.26 and 99.42%, respectively. Furthermore, the polysulfates also exhibited high selectivities and anti-interference performances toward chloroform in the presence of other pollutants and different acid/base environments. Our work provides a strategy to construct adsorbents with high efficiencies for removal of low concentrations of organic solvents from water.

Synthesis of carboxamide sensors for neurotoxic Cu2+ ions in safer green solvents and reaction conditions

Green amidation is simple and efficient for the synthesis of drugs and biomolecules. Green chemistry synthesis is always directed at achieving sustainability. Neurotoxins are critical targets for metabolic medicines to capture and eliminate from the body. Copper is a fatal brain neurotoxin. The C1-C4 probes were synthesized by reacting 3-coumarin carboxylic acid with 4-phenyl butyl amine, N-ethyl benzylamine, 4-dodecylaniline, and 3,3 - diphenyl propylamine in polar green solvent ethanol. These were tested for their metal-binding ability in environmentally safe aqueous acetonitrile with hyphenated techniques. The probes show significant binding with Cu2+ ions in the aqueous acetonitrile. The ascending order of anti-neurotoxin action is C3>C4>C2>C1 seen in the Limit of detection (Lod) values. Also, molecular mechanics (MM2) descriptors firmly point towards their use as drugs.

Antioxidant And Anticancer Potential of Bioactive Compounds from Locally Isolated Microalgae

The current cancer therapy research focuses on the curative strategies but also targeting to improve the development of the preventive strategies. Anticancer, antibacterial, antioxidant, and anti-inflammatory effects have been demonstrated by the bioactive compound extracted from microalgae. Marine organisms, particularly microalgae might be one the alternative that may contribute to the achievement of one of Sustainable Development Goals (SDG) which is SDG 3, Good Health and Wellbeing. It is crucial for long-term sustainable development to ensure healthy lives and promote well-being at all ages. Two microalgal samples from Malaysia Acutodesmus obliquus (CN01) and Desmodesmus perforates (SP04) were isolated from fresh waters and cultivated. A total of three different solvents, polar, intermediate and nonpolar solvent was used to extracts the microalgae sample which are methanol, acetone and hexane, respectively. Acutodesmus obliquus and Desmodesmus perforates extracts show low total phenolic content in range from 0.2447 ± 0.0009 to 0.2614 ± 0.0003. Secondly, the antioxidants activity of both microalgae shows significant radical scavenging activity especially in acetone extracts of both microalgae, with values of 11.5433 ± 0.0115 and 13.5847 ± 0.0618 for Acutodesmus obliquus (CN01) whereas Desmodesmus (SP04), 13.7898 ± 0.2601 and 22.3212 ± 0.2302 scavenging activity percentage. Then, the anticancer effect of the crude extracts was tested against breast cancer, MCF-7 breast cancer cell lines by using MTT assay and apoptosis assay. Methanolic extract has demonstrated high antiproliferative effect against MCF-7, with cell inhibition percentage within range of 87±1.1271 % to 73 ± 0.2744 % and 82 ± 0.0236 % to 73 ± 0.0423 % of Acutodesmus obliquus (CN01) and Desmodesmus (SP04) respectively. Finally, both microalgae show similar compound group as HPLC is used to identified lipid, which is believed to play the big role in contributing to anticancer and antioxidant activity. This suggests that Acutodesmus obliquus sp and Desmodesmus perforates sp possess diverse biosynthetic capacities, potentially enabling the creation of new pharmaceuticals.