Isatin Conjugates as Antibacterial Agents: A Brief Review DOI
Firoj Hassan, Iqbal Azad, Mohd Asif

et al.

Medicinal Chemistry, Journal Year: 2022, Volume and Issue: 19(5), P. 413 - 430

Published: Sept. 30, 2022

Abstract: Pathogenic bacteria, with their innate resistance to drugs, pose a constant threat human health and well-being put persistent strain on the care system. Development of more effective safer novel antibacterial drugs is warranted counter menace unleashed by pathogenic bacteria. Integration privileged pharmacophores from various bioactive molecules into single template promising strategy obtain new leads unique mechanisms action overcome drug resistance. In past few years, numerous isatin-based hybrid were screened pharmacological properties explored in efforts develop therapeutics. The results screening show that isatin conjugates exhibit activity against broad range highly gram-positive gram-negative bacteria can serve as important discovery potent spectrum drugs. Herein, we review profile variety derivatives, including isatin–azole, isatin-quinoline/ quinolone, isatin-furan/coumarin, isatin-hydrazone/(thio)semicarbazone, dimers, isatin– indole hybrids.

Language: Английский

Application of Computational Biology and Artificial Intelligence in Drug Design DOI Open Access
Yue Zhang, Mengqi Luo, Peng Wu

et al.

International Journal of Molecular Sciences, Journal Year: 2022, Volume and Issue: 23(21), P. 13568 - 13568

Published: Nov. 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.

Language: Английский

Citations

71
A review on ‘sulfonamides’: their chemistry and pharmacological potentials for designing therapeutic drugs in medical science DOI
Wardha Zafar, Sajjad Hussain Sumrra,

Abrar U. Hassan

et al.

Journal of Coordination Chemistry, Journal Year: 2023, Volume and Issue: 76(5-6), P. 546 - 580

Published: March 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.

Language: Английский

Citations

49
Designing, characterization, biological, DFT, and molecular docking analysis for new FeAZD, NiAZD, and CuAZD complexes incorporating 1-(2-hydroxyphenylazo)− 2-naphthol (H2AZD) DOI
Hany M. Abd El‐Lateef, Mai M. Khalaf, Mahmoud Kandeel

et al.

Computational Biology and Chemistry, Journal Year: 2023, Volume and Issue: 105, P. 107908 - 107908

Published: June 21, 2023

Language: Английский

Citations

45
Correlating the charge transfer efficiency of metallic sulfa-isatins to design efficient NLO materials with better drug designs DOI
Sadaf Noreen, Sajjad Hussain Sumrra

BioMetals, Journal Year: 2022, Volume and Issue: 35(3), P. 519 - 548

Published: March 30, 2022

Language: Английский

Citations

59
Coordination behavior, structural, statistical and theoretical investigation of biologically active metal-based isatin compounds DOI
Sajjad Hussain Sumrra,

Fazila Mushtaq,

Fayyaz Ahmad

et al.

Chemical Papers, Journal Year: 2022, Volume and Issue: 76(6), P. 3705 - 3727

Published: Feb. 24, 2022

Language: Английский

Citations

54
A review on the biomedical efficacy of transition metal triazole compounds DOI
Sajjad Hussain Sumrra, Wardha Zafar, Muhammad Imran

et al.

Journal of Coordination Chemistry, Journal Year: 2022, Volume and Issue: 75(3-4), P. 293 - 334

Published: Feb. 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.

Language: Английский

Citations

54
Synthesis, characterization, molecular docking and network pharmacology of bioactive metallic sulfonamide-isatin ligands against promising drug targets DOI
Sadaf Noreen, Sajjad Hussain Sumrra,

Zahid H. Chohan

et al.

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1277, P. 134780 - 134780

Published: Dec. 13, 2022

Language: Английский

Citations

47
Aminothiazole-Linked Metal Chelates: Synthesis, Density Functional Theory, and Antimicrobial Studies with Antioxidant Correlations DOI Creative Commons
Sadaf Noreen, Sajjad Hussain Sumrra

ACS Omega, Journal Year: 2021, Volume and Issue: 6(48), P. 33085 - 33099

Published: Nov. 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.

Language: Английский

Citations

51
Enriching the compositional tailoring of NLO responsive dyes with diversity oriented electron acceptors as visible light harvesters: a DFT/TD-DFT approach DOI

Abrar U. Hassan,

Sajjad Hussain Sumrra, Wardha Zafar

et al.

Molecular Physics, Journal Year: 2022, Volume and Issue: 121(1)

Published: Nov. 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.

Language: Английский

Citations

37
Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials DOI

Abrar U. Hassan,

Ayesha Mohyuddin, Cihat Güleryüz

et al.

Structural Chemistry, Journal Year: 2022, Volume and Issue: 34(2), P. 399 - 412

Published: June 17, 2022

Language: Английский

Citations

30