Application of Computational Biology and Artificial Intelligence in Drug Design

International Journal of Molecular Sciences, Год журнала: 2022, Номер 23(21), С. 13568 - 13568

Опубликована: Ноя. 5, 2022

Traditional drug design requires a great amount of research time and developmental expense. Booming computational approaches, including biology, computer-aided design, artificial intelligence, have the potential to expedite efficiency discovery by minimizing financial cost. In recent years, approaches are being widely used improve efficacy effectiveness pipeline, leading approval plenty new drugs for marketing. The present review emphasizes on applications these indispensable in aiding target identification, lead discovery, optimization. Some challenges using also discussed. Moreover, we propose methodology integrating various techniques into design.

Язык: Английский

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A review on ‘sulfonamides’: their chemistry and pharmacological potentials for designing therapeutic drugs in medical science

Journal of Coordination Chemistry, Год журнала: 2023, Номер 76(5-6), С. 546 - 580

Опубликована: Март 19, 2023

The discovery of new chemical entities having enhanced bioactivities and improved functionalities to overcome the prevailing antibiotic resistance emerging diseases has evolved as one most needed research areas in pharmaceutical field. Intensive been done on metal-based drugs a result, metal complexes various Schiff bases are acknowledged potential area bioinorganic chemistry account their promising applicable uses several fields science. base sulfonamides versatile pharmacophores forming stable compounds by coordinating with metals oxidation states. As therapeutic candidates, they have actively used many applications including antifungal, analgesic, anti-inflammatory, antiviral, antitumor, antibacterial more. There worldwide risk drug medical field pathogenic microbes capable deactivating substances. This review summarizes developments that taken place from 2008 2022 activities derived compounds.

Язык: Английский

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Designing, characterization, biological, DFT, and molecular docking analysis for new FeAZD, NiAZD, and CuAZD complexes incorporating 1-(2-hydroxyphenylazo)− 2-naphthol (H2AZD)

Computational Biology and Chemistry, Год журнала: 2023, Номер 105, С. 107908 - 107908

Опубликована: Июнь 21, 2023

Язык: Английский

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Correlating the charge transfer efficiency of metallic sulfa-isatins to design efficient NLO materials with better drug designs

BioMetals, Год журнала: 2022, Номер 35(3), С. 519 - 548

Опубликована: Март 30, 2022

Язык: Английский

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Coordination behavior, structural, statistical and theoretical investigation of biologically active metal-based isatin compounds

Chemical Papers, Год журнала: 2022, Номер 76(6), С. 3705 - 3727

Опубликована: Фев. 24, 2022

Язык: Английский

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A review on the biomedical efficacy of transition metal triazole compounds

Journal of Coordination Chemistry, Год журнала: 2022, Номер 75(3-4), С. 293 - 334

Опубликована: Фев. 16, 2022

From the apocalyptic era of antibiotic resistance, scientific community around world is engaged in designing and developing metal-based compounds to inhibit control continuously rising microbial infections. Metal based triazole-derived are being explored for antimicrobial actions potentially applicable provide effective nontoxic drug candidates having preferred improved pharmacological activity. Updating existing literature supporting such details, this review combines chemistry, synthetic aspects formation triazole Schiff bases, mechanism bioactivity metal complexes accompanied by assessment biological efficacy including antibacterial, antifungal, enzyme inhibition antioxidant This covers bioactive symmetrical assymmetrical mono bis-Schiff bases synthesized from condensation involving amine group 3-amino-1,2,4-triazole 3,5-diamino-1,2,4-triazole with carbonyl several aromatic aldehydes ketones along their transition which were characterized physical, spectral chemical properties. In most studies highlighting biomedical imine functionalized compounds, showed outstanding results comparison free ligands.

Язык: Английский

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Synthesis, characterization, molecular docking and network pharmacology of bioactive metallic sulfonamide-isatin ligands against promising drug targets

Journal of Molecular Structure, Год журнала: 2022, Номер 1277, С. 134780 - 134780

Опубликована: Дек. 13, 2022

Язык: Английский

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Enriching the compositional tailoring of NLO responsive dyes with diversity oriented electron acceptors as visible light harvesters: a DFT/TD-DFT approach

Molecular Physics, Год журнала: 2022, Номер 121(1)

Опубликована: Ноя. 22, 2022

The end-capped modelling of non-fullerene acceptor (NFA) units have been performed onto the structure a dithiophene-based 6,6′-di(thiophen-2-yl)-4,4′-bipyrimidine (DTB) moiety to design nine new dyes (DTIT1–DTIT9). All calculations were by density functional theory (DFT) and time dependent DFT (TD-DFT) based calculations. Their molecular geometries optimised their ground state energies at CAM-B3LYP with 6–31+G(d,p). maximum absorbance (λmax) DTB was noted 431 nm all DTIT1–DTIT9 displayed λmax frequencies around 432–498 nm. natural transition orbital (NTO) analysis has for each dye molecule only excited highest oscillator strength (f). bond (NBO) used determine stability greatest hyper conjugation related interactions. had smaller HOMO–LUMO energy gaps (Egaps) than ranging between 0.38 5.79 eV, resulting in significant nonlinear optical (NLO) response. DTIT7 NLO response compounds studied, owing inclusion four cyanide (CN) groups. activation higher designed substances DTB. may be potential contenders applications.

Язык: Английский

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Aminothiazole-Linked Metal Chelates: Synthesis, Density Functional Theory, and Antimicrobial Studies with Antioxidant Correlations

ACS Omega, Год журнала: 2021, Номер 6(48), С. 33085 - 33099

Опубликована: Ноя. 24, 2021

During the current study, new aminothiazole Schiff base ligands (S1) and (S2) were designed by reacting 1,3-thiazol-2-amine 6-ethoxy-1,3-benzothiazole-2-amine separately with 3-methoxy-2-hydroxybenzaldehyde in good yields (68–73%). The characterized through various analytical, physical, spectroscopic (FT-IR, UV–Vis, 1H 13C NMR, MS) methods. exploited lieu of chelation bivalent metal (cobalt, nickel, copper, zinc) chlorides a 1:2 (M:L) ratio. spectral (UV–Vis, FT-IR, MS), as well magnetic, results suggested their octahedral geometry. theoretically optimized geometrical structures examined using M06/6-311G+(d,p) function density theory. Their bioactive nature was designated global reactivity parameters containing high hardness (η) value 1.34 eV lower softness (σ) 0.37 eV. Different microbial species verified for potency (in vitro), revealing strong action. Gram-positive Micrococcus luteus Gram-negative Escherichia coli gave highest activities 20 21 mm compounds (8) (7), respectively. antifungal activity against Aspergillus niger terreus 18 (7) (6), antioxidant activity, evaluated DPPH ferric reducing power, inhibition (%) 72.0 ± 0.11% (IC50 = 144 0.11 μL) 66.3% 132 (3) (8), All complexes found to be more biocompatible than free due phenomenon. energies LUMOs had link activities.

Язык: Английский

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Structurally modulated D-π-D-A(Semiconductor) anchoring dyes to enhance the tunable NLO response: a DFT/TDDFT quest for new photovoltaic materials

Structural Chemistry, Год журнала: 2022, Номер 34(3), С. 1043 - 1060

Опубликована: Сен. 30, 2022

Язык: Английский

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