Bibi S - Search Results

1

Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical response.

Saeed A, Muhammad S, Rehman SU, Bibi S, Al-Sehemi AG, Khalid M. Saeed A, et al. Among authors: bibi s. J Mol Graph Model. 2020 Nov;100:107665. doi: 10.1016/j.jmgm.2020.107665. Epub 2020 Jul 7. J Mol Graph Model. 2020. PMID: 32682308

2

Exploring the potential of novel phenolic compounds as potential therapeutic candidates against SARS-CoV-2, using quantum chemistry, molecular docking and dynamic studies.

Zia M, Muhammad S, Shafiq-urRehman, Bibi S, Abbasi SW, Al-Sehemi AG, Chaudhary AR, Bai FQ. Zia M, et al. Among authors: bibi s. Bioorg Med Chem Lett. 2021 Jul 1;43:128079. doi: 10.1016/j.bmcl.2021.128079. Epub 2021 May 1. Bioorg Med Chem Lett. 2021. PMID: 33940136 Free PMC article.

3

Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties.

Bibi A, Muhammad S, UrRehman S, Bibi S, Bashir S, Ayub K, Adnan M, Khalid M. Bibi A, et al. Among authors: bibi s. ACS Omega. 2021 Sep 13;6(38):24602-24613. doi: 10.1021/acsomega.1c03218. eCollection 2021 Sep 28. ACS Omega. 2021. PMID: 34604642 Free PMC article.

4

Computational prediction for designing novel ketonic derivatives as potential inhibitors for breast cancer: A trade-off between drug likeness and inhibition potency.

Muhammad S, Zahir N, Bibi S, Alshahrani MY, Shafiq-urRehman, Chaudhry AR, Sarwar F, Tousif MI. Muhammad S, et al. Among authors: bibi s. Comput Biol Chem. 2024 Apr;109:108020. doi: 10.1016/j.compbiolchem.2024.108020. Epub 2024 Jan 17. Comput Biol Chem. 2024. PMID: 38286082

5

Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materials.

urRehman S, Fatima S, Muhammad S, Bibi S, Munawar KS, Al-Sehemi AG, Chaudhry AR, Adnan M. urRehman S, et al. Among authors: bibi s. J Mol Graph Model. 2024 May;128:108723. doi: 10.1016/j.jmgm.2024.108723. Epub 2024 Feb 5. J Mol Graph Model. 2024. PMID: 38340692

6

Investigation of dual inhibition of antibacterial and antiarthritic drug candidates using combined approach including molecular dynamics, docking and quantum chemical methods.

Muhammad S, Faiz A, Bibi S, Rehman SU, Alshahrani MY. Muhammad S, et al. Among authors: bibi s. Comput Biol Chem. 2024 Sep 30;113:108218. doi: 10.1016/j.compbiolchem.2024.108218. Online ahead of print. Comput Biol Chem. 2024. PMID: 39378822

7

The effect of different aromatic conjugated bridges on optoelectronic properties of diketopyrrolopyrrole-based donor materials for organic photovoltaics.

Shafiq UrRehman, Alam A, Bibi S, Sadaf S, Khan SR, Shoaib M, Khan AQ, Khan M, UrRehman W. Shafiq UrRehman, et al. Among authors: bibi s. J Mol Model. 2020 May 25;26(6):154. doi: 10.1007/s00894-020-4341-8. J Mol Model. 2020. PMID: 32451633

8

Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study.

Bibi S, Ur-Rehman S, Khalid L, Bhatti IA, Bhatti HN, Iqbal J, Bai FQ, Zhang HX. Bibi S, et al. RSC Adv. 2022 Jan 20;12(5):2873-2887. doi: 10.1039/d1ra09319c. eCollection 2022 Jan 18. RSC Adv. 2022. PMID: 35425316 Free PMC article.

9

Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach.

Irfan M, Khan HA, Bibi S, Wu G, Ali A, Khan SG, Alhokbany N, Rasool F, Chen K. Irfan M, et al. Among authors: bibi s. Sci Rep. 2024 Feb 1;14(1):2732. doi: 10.1038/s41598-024-51788-z. Sci Rep. 2024. PMID: 38302494 Free PMC article.

10

Molecular docking and DFT study of antiproliferative ribofuranose nucleoside derivatives targeting EGFR and VEGFR2in cancer cells.

Bibi S, Urrehaman S, Akram M, Amin R, Majeed H, Khan SR, Younis S, Bai FQ. Bibi S, et al. Comput Biol Chem. 2024 Aug 29;113:108187. doi: 10.1016/j.compbiolchem.2024.108187. Online ahead of print. Comput Biol Chem. 2024. PMID: 39232259

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