Vaishali M Patil

@kiet.edu

Associate Professor, Department of Pharmaceutical Chemistry
KIET School of Pharmacy, KIET Group of Institutions, Delhi-NCR, India

Vaishali M Patil


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https://researchid.co/vaishalimpatil

RESEARCH INTERESTS

CADD, QSAR
97

Scopus Publications

Scopus Publications

  • Structure-based Insights into PDE4B-Selective Inhibition by Ginger Phenolics: An Integrated Molecular Docking and Dynamics Study
    Anis Najwa Abdul Rani, Anand Gaurav, Vannajan Sanghiran Lee, Ruzana Yahya, Nadiah Mad Nasir, et al.
    Journal of Pharmaceutical Innovation, 2026
  • QSAR and Docking Based Screening of Pyrrolidine Derivatives as Matrix Metalloproteinase-2 Inhibitors
    Rakesh Kumar Yadav, Phool Chandra, Vaishali M. Patil
    Open Medicinal Chemistry Journal, 2026
    Introduction Cancer remains a leading global health challenge, with drug resistance, toxicity, and economic burden limiting the effectiveness of existing therapies. Matrix metalloproteinase-2 (MMP-2), a key gelatinase involved in extracellular matrix (ECM) degradation, plays a crucial role in cancer metastasis and represents a promising target for anticancer drug development. Materials and Methods This study focuses on designing novel MMP-2 inhibitors by employing a comprehensive 2D-Quantitative Structure-Activity Relationship (2D-QSAR) analysis of 71 pyrrolidine derivatives with reported anticancer activity. Docking studies using Autodock Vina software were performed, followed by ADMET analysis using the SwissADME server. Results A robust QSAR model was developed using multiple linear regression (MLR) analysis, demonstrating high reliability, statistical significance, and predictive accuracy ( r = 0.918, r 2 cv = 0.842, r 2 pred = 0.798). Discussion Based on QSAR insights, new pyrrolidine derivatives were designed, and their anticancer potential was evaluated through molecular docking studies against MMP-2 (PDB ID: 1HOV). ADMET analysis revealed favorable pharmacokinetic and toxicity profiles for all of the designed compounds. Docking studies showed strong binding affinities, highlighting the potential of these compounds as selective and potent MMP-2 inhibitors. Conclusion An integrative approach using QSAR modeling, molecular docking, and ADMET analysis provides a valuable framework for designing effective anticancer agents targeting MMP-2.
  • Pharmacogenomics and mutation informatics: correlation of NAT2 mutations and isoniazid acetylation rate
    Saroj Verma, Vaishali M. Patil, Uma Agarwal
    Drug Discovery Today, 2026
  • Design, Synthesis, and Evaluation of Voltage-gated Sodium Channel Inhibitors as Anticonvulsant Agents
    Preeti Kumari, Rakhi Mishra, Rupa Mazumder, Avijit Mazumder, Vaishali M. Patil
    Current Neurovascular Research, 2026
    Introduction: The objective of this study is to explore the therapeutic potential of synthesized hetero fused acylurea derivatives by investigating their ability to bind with voltagegated sodium ion channel receptors, followed by anticonvulsant evaluation. Methods: The research involves synthesizing a series of hetero-fused acylurea compounds (4a-f, 5a-f) and evaluating their anticonvulsant potential. The Cresset Flare software was used for in silico testing against the voltage-gated sodium ion channel receptor (PDB ID: 6SXC). Maximal Electroshock Seizure (MES) and subcutaneous pentylenetetrazole (scPTZ) models were used for in vivo testing. The compounds were further assessed using the online SwissADME and Protein Plus software. Results: All the compounds exhibited good binding affinity with the selected receptor, with energies ranging from -3.915 to -5.683 kcal/mol. 3-Amino-N-(4-hydroxy-3-methoxybenzoyl) pyrazine-1(2H)-carboxamide (4f) has shown hydrogen bonding for aaLYS A226 (binding affinity of -5.683 kcal/mole) with a bond length of 2.6 Å and was comparable to the standard drug phenytoin (-5.683 kcal/mole). In vivo, study results of the compounds showed an optimum percentage protection range of 34 to 60% against epileptic seizures, compared to 59% protection afforded by phenytoin. Discussion: The synthesized acylurea derivatives demonstrated good sodium-channel binding and moderate to strong anticonvulsant activity. Compound 4f showed the best interaction, comparable to phenytoin, which aligned with its in vivo protection. Overall, the consistent in silico and in vivo results indicate that these molecules, especially 4f, hold promise as lead anticonvulsant candidates. Conclusion: All the synthesized acylurea derivatives possess comparable activity to the standard drug. Thus, it can be concluded that the synthesized analogs are potential candidates for further investigation.
  • In Silico Investigation of Amidine-Based BACE-1 Inhibitors Against Alzheimer’s Disease: SAR, Pharmacokinetics, Molecular Docking and Dynamic Simulations
    Vaibhav Gandhi, Varun Dewaker, Uma Agarwal, Vaishali M. Patil, Sung Taek Park, et al.
    Pharmaceuticals, 2026
    Background/Objective: Alzheimer’s disease (AD) is characterized by the accumulation of amyloid-β plaques, derived from the amyloid precursor protein through sequential cleavage by β-secretase 1 (BACE-1) and γ-secretase. BACE-1 is therefore a key drug target for designing of selective inhibitors to avoid off-target effects associated with BACE-2 inhibition. The objective of this study was to design novel BACE-1 inhibitors using a structure-based drug design approach. Methods: A focused compound library was designed based on the SAR of N-(4-fluorophenyl)formamide derivatives. In silico ADME predictions were performed to assess pharmacokinetic suitability. Compounds showing favorable ADME profiles were subjected to molecular docking against the BACE-1 enzyme. The top-scoring hit, compound 9.7 (−5.48 (kcal/mol), was further evaluated using a 200 ns MD simulation to assess the stability of its binding interactions with BACE-1. Results: Designed compounds indicated acceptable physicochemical and ADME characteristics. Molecular docking identified compound 9.7 as exhibiting favorable binding interactions with binding pocket residues of BACE-1. The 200 ns MD simulation further confirmed the stability of the docked complex. MD simulations confirmed that 9.7 forms stable interactions with the catalytic residue ASP32 and key hydrophobic residues TRP115 and PHE108 of BACE-1. These important interactions are absent in the reference compound verubecestat. Conclusions: The multi-step computational analysis suggests that compound 9.7 is a promising and selective BACE-1 inhibitor. Its favorable ADME profile, favorable docking interactions, and stable MD simulation behavior highlight its potential as a hit compound for further optimization in the development of anti-Alzheimer’s agents.
  • Unleashing the Power of Vilsmeier–Haack Reaction in Synthesis of Heterocycles (A Review)
    Rakhi Mishra, Rupa Mazumder, Vaishali Manikrao Patil, Prem Shankar Mishra
    Russian Journal of Organic Chemistry, 2025
  • Insights into biological activities profile of gingerols and shogaols for potential pharmacological applications
    Anis Najwa Abdul Rani, Anand Gaurav, Vannajan Sanghiran Lee, Nadiah Mad Nasir, Sharifuddin Md Zain, et al.
    Archives of Pharmacal Research, 2025
  • A review of kappa opioid receptor antagonists and their clinical trial landscape
    Maloba M.M. Lobe, Saroj Verma, Vaishali M. Patil, Malliga R. Iyer
    European Journal of Medicinal Chemistry, 2025
  • FABRICATION, CHARACTERIZATION AND IN VITRO ANTIFUNGAL ASSESSMENT OF VORICONAZOLE NANOEMULSION
    Sumita Singh, Vaishali M. Patil, Sarvesh Kumar Paliwal, and
    Indian Drugs, 2025
    Voriconazole, a potent antifungal agent, faces challenges related to poor water solubility and bioavailability, limiting its clinical efficacy. Nanoemulsions offer a promising approach to enhancing drug solubility, stability and potentially improving therapeutic outcomes. This work aims to fabricate a voriconazole-loaded nanoemulsion and to evaluate its in vitro antifungal activity against common fungal pathogens. Voriconazole nanoemulsions were fabricated using the aqueous titration method. Different oil phases, co-surfactants, and surfactants were assessed to optimize the formulation. Among the physicochemical properties of the formulation that were evaluated were droplet size, zeta potential and polydispersity index (PDI). The nanoemulsion’s voriconazole in vitro release profile was assessed using a dialysis bag technique. Disc diffusion studies evaluated the antifungal efficaciousness against the Candida strain. A mean droplet size of 120 ± 10 nm, a PDI of 0.15, and a zeta potential of -25 ± 2 mV were observed in the optimized nanoemulsion formulation, suggesting remarkable stability. A prolonged release profile of voriconazole from the nanoemulsion was shown by the in vitro release tests. Evaluations of voriconazole’s antifungal efficacy showed that the nanoemulsion considerably outperformed the commercial formulation regarding voriconazole’s antifungal activity, with lower minimum inhibitory concentrations (MICs) for both of the fungi under review. The developed voriconazole nanoemulsion shows promising potential as an effective antifungal delivery system, enhancing solubility, stability and antifungal activity. Further, in vivo studies are warranted to validate its clinical applicability and therapeutic benefits.
  • Molecular Targets and Therapeutic Interventions against Neurodegenerative Diseases
    Vaishali Manikrao Patil, Dileep Kumar, NEERAJ MASAND
    Molecular Targets and Therapeutic Interventions Against Neurodegenerative Diseases, 2025
  • Preface
    Deciphering the Role of Succinate Dehydrogenase in Drug Discovery Sdh in Drug Discovery, 2025
  • Deciphering The Role of Succinate Dehydrogenase in Drug Discovery: SDH in Drug Discovery
    Deciphering the Role of Succinate Dehydrogenase in Drug Discovery Sdh in Drug Discovery, 2025
  • Role and Therapeutic Perspectives of Oxidative Stress in Neurodegenerative Diseases
    Rakhi Mishra, Prem Shankar Mishra, Vaishali Manikrao Patil, Preeti Kumari
    Molecular Targets and Therapeutic Interventions Against Neurodegenerative Diseases, 2025
  • Role of SDH in Cardiovascular Disorders
    Vaishali Manikrao Patil, Neeraj Masand, Praveen Thaggikuppe Krishnamurthy, Satya P. Gupta
    Deciphering the Role of Succinate Dehydrogenase in Drug Discovery Sdh in Drug Discovery, 2025
  • Phosphodiesterase A Safe and Potential Target for Anti-Alzheimer’s Therapeutics
    Shikha Kaushik, Sarvesh Paliwal, Neeraj Masand, Vaishali Manikrao Patil
    Molecular Targets and Therapeutic Interventions Against Neurodegenerative Diseases, 2025
  • Multitarget 8-methoxypsoralens against Alzheimer’s disease: extraction, synthesis, in vitro and in silico studies
    Uma Agarwal, Saroj Verma, Vaibhav Gandhi, Vaishali M. Patil, Rajiv K. Tonk
    Future Medicinal Chemistry, 2025
  • SDH and Its Impact on Neurodegenerative Diseases: Autophagy in Neuroinflammation Perspective
    Sukesh Kumar Gupta, Archit Gupta, Dhruv Kansal, Devendra Kumar, Vaishali Manikrao Patil
    Deciphering the Role of Succinate Dehydrogenase in Drug Discovery Sdh in Drug Discovery, 2025
  • Selective inhibition of T-type calcium channel preserves ischemic pre-conditioning mediated neuroprotection during cerebral ischemia reperfusion injury in diabetic mice
    Poonam Sharma, Bhupesh Sharma, Harsha Kharkwal, Shivani Ghildiyal, Vaishali M. Patil
    Metabolic Brain Disease, 2025
  • Critical Review of Biomedical Waste Management for Future Pandemics: Pharmaceutical Perspective
    Saloni Agarwal, Hiranmoy Saha, Swati Kaushik, Vaishali M. Patil, Saroj Verma
    ACS Chemical Health and Safety, 2024
  • Formulation of Phytosomes Containing Rubia cordifolia Extract for Neuropathic Pain: In Vitro and In Vivo Evaluation
    Nitin Kumar, Radha Goel, Mohd Nazam Ansari, Abdulaziz S Saeedan, Hasan Ali, et al.
    ACS Omega, 2024
  • Role of natural secondary metabolites as HIF-1 inhibitors in cancer therapy
    Prem Shankar Mishra, Rakhi Mishra, Vaishali Manikrao Patil, Samiksha Dewangan
    Medicinal Chemistry Research, 2024
  • Recent advances and structure-activity relationship studies of DPP-4 inhibitors as anti-diabetic agents
    Shipra Singhal, Vaishali Manikrao Patil, Saroj Verma, Neeraj Masand
    Bioorganic Chemistry, 2024
  • Experimental and computational models to understand protein-ligand, metal-ligand and metal-DNA interactions pertinent to targeted cancer and other therapies
    Vaishali M. Patil, Satya P. Gupta, Neeraj Masand, Krishnan Balasubramanian
    European Journal of Medicinal Chemistry Reports, 2024
  • Nanotechnology-based Drug Delivery of Topical Antifungal Agents
    Sumita Singh, Vaishali M. Patil, Sarvesh Kumar Paliwal, Neeraj Masand
    Pharmaceutical Nanotechnology, 2024
  • An In Silico Approach to Exploring the Antinociceptive Biological Activities of Linalool and its Metabolites
    Pablo Rayff da Silva, Natalia Diniz Nunes Pazos, Jéssica Cabral de Andrade, Natália Ferreira de Sousa, Hugo Fernandes Oliveira Pires, et al.
    Mini Reviews in Medicinal Chemistry, 2024