Medicinal Chemistry and Drug Discovery

Medicinal Chemistry

Medicinal chemistry within the realm of drug discovery involves the intricate process of conceiving and developing new medicines. While this journey is lengthy, complex, expensive, and risky, the potential benefits for millions of patients with serious illnesses serve as a constant driving force. Central to this effort is medicinal chemistry, a discipline that meticulously selects and crafts compounds. These compounds establish critical Structure-Activity Relationship (SAR) and Structure Property Relationship(SPR) ensuring efficacy and safety through preclinical in vitro, ex vivo and in vivo models.

Leveraging insights from Aryastha’s experience in honing the drug discovery process, a key improvement involves conducting more in vivo testing at an earlier stage. This advancement empowers medicinal chemists to champion their potential drug candidates. These medicinal chemists are essential team members of interdisciplinary groups, adept at foreseeing challenges in transitioning in vitro activity to in vivo and driving the project forward.

When a promising ‘HIT’ is identified, the medicinal chemist strategizes to explore the SARs within a structural compound family, thus optimizing desired biological activities. The medicinal chemist is also primarily responsible for establishing the hit compound’s effectiveness in a suitable preclinical model. This task is one of the most challenging phases involving a comprehensive study of LEAD compounds to comprehend absorption, in vivo distribution, metabolism rate, and excretion (ADME). The ultimate objective during this stage is to optimize the compound’s effectiveness while minimizing any potential adverse effects within the animal model.

Leveraging insights from Aryastha’s experience in honing the drug discovery process, a key improvement involves conducting more in vivo testing at an earlier stage. This advancement empowers medicinal chemists to champion their potential drug candidates.

These medicinal chemists are essential team members of interdisciplinary groups, adept at foreseeing challenges in transitioning in vitro activity to in vivo and driving the project to deliver preclinical/clinical candidates.

When a promising ‘HIT’ is identified, the medicinal chemist strategizes to explore the SARs within a structural compound family, thus optimizing desired biological activities. The medicinal chemist is also primarily responsible for establishing the hit compound’s effectiveness in a suitable preclinical model. This task is one of the most challenging phases involving a comprehensive study of LEAD compounds to comprehend Absorption, Distribution, Metabolism, and Excretion (ADME). The ultimate objective during this stage is to optimize the compound’s effectiveness while minimizing any potential adverse effects within the animal model.

Hit identification

Hit validation and Qualification
Computer-aided drug design (CADD)
Assessment of new chemical entities (NCEs) in relation to biological targets (Biochemical/Enzymatic) Design and Synthesis of NCEs (small and Large) or Libraries – Parallel synthesis
Screening of new hit compounds (HTS/DEL/FBDD/Virtual)

Lead identification

Structure-activity relationship (SAR)
Biochemical/Enzymatic and Cellular potency (in vitro, Ex-vivo and in vivo)
Selectivity/ off target activity
Physicochemical properties
Absorption, Distribution, Metabolism and Excretion (ADME)
Reference and Tool compounds
Carving the Intellectual Property (IP)

Lead optimization

Optimization of lead compound
PK, PD, Efficacy and Safety profile
Determination of preclinical drug candidates (PCC)
Backup candidate and strategy
Target optimal human profile
Target product profile (TPP)

Addressing pharmacokinetic challenges through innovative approaches

In vitro, data serves as the primary reference for SAR (structure-activity relationship) studies. However, it doesn’t adequately guide medicinal chemists in overcoming pharmacokinetic issues. Conversely, relying solely on in vivo animal models to gauge pharmacokinetics has its limitations. Notably, discrepancies between how drugs are absorbed and metabolized in humans versus rodents can result in drugs that function well in rodents but not in humans. To circumvent these challenges, predictive in vitro, screening aims to forecast human pharmacokinetic behavior by assessing metabolism using human microsomes, hepatocytes, and recombinant human P450 enzymes to surmount this limitation.

Permeability and transporter assays are also deployed to understand how effectively a drug is absorbed or excreted (ADME) from target organs. Moreover, selected compounds need in vivo profiling to validate the accuracy of in vitro predictions regarding in vivo performance, encompassing pharmacokinetic behavior.

Aryastha's Pursuit of Drug-Like Compounds

Designing compounds with drug-like properties
In vitro assessments of toxicity
Syncing animal and In vitro testing

A strategic approach to tackle how drugs within the body involve predicting and designing compounds with drug-like properties. Compounds that are highly lipophilic and have high molecular mass often exhibit potent in vitro activity by keeping water away from the enzyme or receptor surface, allowing additional hydrophobic interactions.

Additionally, these compounds typically lack drug like properties due to their limited solubility in water, off-target activity due to promiscuous nature of the compound. Further, leading to inadequate pharmacokinetics and oral absorption.

In vitro toxicity assessments identify compounds expected to fail due to safety concerns. Tests such as the Ames test, coupled with evaluations for mutagenicity and carcinogenicity, including screening for the hERG channel, help filter out problematic compounds. Compounds that interfere with the hERG channel can lead to irregular heartbeats, ventricular fibrillation, and even fatalities.

In the early stages of drug discovery, synchronizing animal testing with in vitro evaluations offers a distinct advantage. Additionally, correlating In vitro pharmacokinetics assessments with animal testing data can establish a solid foundation for chemists to address pharmacokinetic challenges.

This approach also aids in identifying lead compounds based on their promising In vitro activities or pharmacokinetic attributes that might have been disregarded solely based on In vitro testing outcomes.

Synthetic Chemistry: Engineering Molecules for a Smarter Future

At the heart of Aryastha’s innovation is synthetic chemistry — the science of designing and building new molecules with purpose. It’s not just about creating compounds in a lab; it’s about shaping the future through molecular innovation.

From next-gen materials to precision therapeutics, Aryastha’s team uses advanced synthetic methods to solve real-world problems at the molecular level. With every reaction we design, we’re not just making chemistry — we’re making impact.

What We Do

At Aryastha our approach to synthetic chemistry combines cutting-edge techniques, data-driven design, and scalable processes to bring new ideas to life — faster and more efficiently.

1. Molecular Design

At Aryastha we start by identifying molecular targets that can unlock new functionality — whether it’s a therapeutic candidate, an advanced polymer, or a platform molecule.

2. Custom Synthesis

At Aryastha we build complex molecules from the ground up using strategic, efficient synthetic routes, including green and catalytic methodologies.

Our Expertise

Our skilled and experienced team of organic chemists can confidently and punctually carry out synthesis of practically any small-molecule compound, including:

Multistep synthesis
Library synthesis: new chemical entities for hit-to-lead (H2L) development
Novel Derivatives of hit or lead compounds
Functionalization of bioactive compounds
Designing of covalent inhibitors(warheads)
Target substrates, inhibitors and activators
Microwave, Photo-redox synthesis & Parallel Synthesis
Asymmetric synthesis (chiral auxiliary, catalysis and resolution)
Hydrogenation, Organometallic reaction
Enzymatic transformation
Peptidomimetics design, synthesis, and characterization
Deuterated compound, Peptides, PROTAC, Protide, Prodrug and ADC linker chemistry
Synthesis of lipids, glycolipids, carbohydrates (nucleosides & nucleotides), phosphonates and phospholipids

The Company’s expertise in synthetic route scouting to your molecules will utterly provide the following advantages:

Development of novel and customized synthetic routes via initial lab-scale research
Optimization and search of the best cost- and time- efficient synthetic route (e.g., higher yield, lower costs, lower environmental impact, reduction of by-products)
Alternative synthetic routes (e.g., avoiding hazardous starting materials, blind-alley or inappropriate synthesis method, IP-protected compounds, etc.)

3. Rapid Prototyping & Iteration

Using automation and high-throughput screening, we accelerate the design-build-test cycle to bring better solutions to market, faster. As a positively triggering start of drug development projects, offered a wide range of Early Drug Discovery Services:

Hit and lead optimization
Product scale-up
Reaction and process optimization
Catalyst screening and optimization
Customizable quality assurance services
Analogue Synthesis

Strategy

Delivery

Communication

Analytical Services: Precision You can Trust

In Innovation precision is everything. As a trusted CRO partner, our analytical chemistry team works seamlessly with medicinal and synthetic chemists to ensure the quality, consistency, and accuracy of all synthesized compounds prior to biological evaluation.

We offer deep expertise in advanced analytical techniques—including NMR, mass spectrometry, chromatography, and method development—to provide high-integrity data that drives confident decision-making.

Our commitment to precision and reliability supports every stage of the drug discovery pipeline.

Whether you’re optimizing lead compounds or preparing for IND submission, our analytical support ensures every step is built on a foundation of trust and scientific rigor.

Analytical Chemistry Lab

Drug Substance Characterization, Control, and Compliance

Analytical Method Development & Validation

Structural Elucidation & Characterization

Impurity Profiling & Control

Stability Studies (Drug Substance)

Chiral & Enantiomeric Purity Testing

Residual Solvent & Elemental Impurity Analysis

Reference Standards Qualification

Infrastructure

Our analytical laboratories are equipped with advanced platforms for Drug

Substance analysis:

Infrastructure

NMR instruments (400 MHz) coupled with Autosampler and multinuclear probes.
Gas chromatography (GC and GC-HS) with flame-ionization detectors, and thermal conductivity detectors.
Preparative HPLC Purify Achiral and Chiral Compounds mg to gm scale level.
Mass directed Auto purification for library compound, UV inactive and lipid purifications.
LC-MS coupled with PDA, ELSD and SQD mass detectors for regular analysis.
Other key instruments include DSC, TGA and particle size analysers.
HPLC with PDA, UV and ELSD detectors for regular and finisher products.
HPLC with Method Scouting System for fastest and effective method development.

PR&D ─ Analytical Development Process :

Method development and Validations
Stability Studies
Force Degradation studies
Identification and Characterization of impurities
Structure Elucidation
Method Transfer

Our synthetic & analytical chemistry platform is versatile and scalable, supporting innovation across Healthcare & Biotech industries: Sustainable small molecule drugs, and bioactive compounds by keeping high Safety standards & Environment protection.

Why It Maters

In a world increasingly driven by molecular precision — from personalized medicine to climate-smart materials — Medicinal & Synthetic chemistry is the engine of progress. Aryastha is built around this belief: that the right molecule, designed with intent, can change everything.

Whether you’re looking to co-develop a molecule, scale a novel compound, or invest in next-gen chemical technologies, we’re ready to collaborate. Let’s shape the future of Medicinal & Synthetic chemistry — together.

Discovery Chemistry

Medicinal Chemistry and Drug Discovery