Shahriar Ahmed

I am a Biochemistry & Molecular Biology researcher interested in understanding molecular mechanisms underlying disease and exploring how modern computational technologies can accelerate scientific discovery.

• Field

  Biochemistry & Molecular Biology

• Master’s student

  University of Rajshahi

• Co-Founder

  Unique Labs

• Based in

  Rajshahi, Bangladesh

• Master’s Research · University of Rajshahi

  Research

  Exploring molecular mechanisms through experimental biology.

  Latest publication · 17 April 2026

  Solvent-dependent nonlinear optical response and potential Mcl-1 antagonist activity of an azo–hydrazone derivative: Experimental and theoretical studies

  Journal of Molecular Structure

  Research & publications
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  1. Co-Founder · Unique Labs
  2. Graduate Student · Biochemistry & Molecular Biology · University of Rajshahi
  3. Conference Presenter · 2nd International Conference on “Recent Advances in Science and Technology” (ICRAST)

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1. 01

   Published

   17 April 2026

   Journal of Molecular Structure

   Solvent-dependent nonlinear optical response and potential Mcl-1 antagonist activity of an azo–hydrazone derivative: Experimental and theoretical studies

   Authors: Md. Abdur Rakib, Billal Hossain, Jenia Afrin Tanni, Md. Shohag Hossain, Md. Shakirul Hasan Sium, Shahriar Ahmed Tushar, Md. Tanvir Anjum, Shofiur Rahman, M. Shahed Zaman, Md. Badrul Islam, Md. Rabiul Karim

   Journal

   Journal of Molecular Structure

   Published

   17 April 2026

   Presented at

   2nd International Conference on “Recent Advances in Science and Technology” (ICRAST)

   Read the abstractHide the abstract

   An azo-hydrazone derivative, 4-((E)-phenyldiazenyl)-2-((E)-(2-phenylhydrazono)methyl)phenol (PDPMP), was synthesized and characterized using FT-IR, UV–Vis, NMR, and LC-MS. Its structural, electronic, and nonlinear optical (NLO) properties were examined via DFT and TD-DFT at the B3LYP/6–311++G(d,p) level with the IEFPCM solvent model. The influence of solvent polarity on electronic transitions, charge transfer, NLO response, and antagonist activity was explored systematically. Solvent polarity significantly altered UV–Vis absorption, HOMO–LUMO gap, charge-transfer behavior, and NLO efficiency. PDPMP exhibited first-order hyperpolarizability (βtotal) of 537 × 10⁻³¹ esu, which is approximately 69 times greater than the reference value for urea (βtotal = 7.803 × 10⁻³¹ esu) and 3.5 time than p-nitroaniline (βtotal = 155 × 10–31 esu) and increasing up to threefold in polar solvents with notable positive solvatochromism. NTO and TDM analyses confirmed solvent-induced intramolecular charge transfer, while NBO and RDG analyses revealed orbital delocalization and noncovalent interactions. Molecular docking against Mcl-1 (PDB IDs: 4HW3, 6GL8) suggested that PDPMP has higher binding affinity than the preclinical drug Obatoclax. These findings suggest that it may serve as a dual-function NLO material and merit additional investigation for its potential as an anticancer agent.

   DOI

   10.1016/j.molstruc.2026.146299 (opens in a new tab)

   Copy DOIView publication (opens in a new tab)